(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

CAS 2828433-56-1  ·  C76H124N20O32  ·  MW 1829.9 g/mol

Molecuul laden...
3D-model (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid, CAS 2828433-56-1, molecuulformule C76H124N20O32, molaire massa 1829.9 g/mol
Over (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is een chemische verbinding, geregistreerd onder nummer CAS 2828433-56-1, met de brutoformule C76H124N20O32, en een molaire massa van 1829.9 g/mol.

Het molecuul bevat 252 atomen verbonden door 254 chemische bindingen. De volledige systematische IUPAC-naam van deze verbinding is (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid. Het interactieve 3D-model hierboven toont de ruimtelijke rangschikking van de atomen — u kunt het met de muis draaien, met het scrollwiel inzoomen en schakelen tussen de weergavemodi skelet / Ball & Stick / Space Fill.

Wat de fysisch-chemische eigenschappen betreft, de verdelingscoëfficiënt logP = -17.7 (negatieve waarde, hydrofiele verbinding), polair oppervlak PSA = 780 Ų, 24 donoren en 36 waterstofbrugacceptoren. Deze parameters zijn cruciaal bij de beoordeling van de biobeschikbaarheid en de interactie met biomoleculen.

De chemische gegevens voor deze verbinding zijn afkomstig van PubChem (NIH NLM NCBI), een van de grootste chemische databanken ter wereld. Alle informatie wordt automatisch bijgewerkt en verrijkt met vertalingen van GHS-gevarenaanduidingen conform de CLP-verordening (EG 1272/2008). Het interactieve 3D-model en de beelden van de viewer zijn auteursrechtelijk beschermd (© MolGod.org) — gebruiksvoorwaarden: molgod.org/copyright/.

Fysisch-chemische eigenschappen
Molecular formulaC76H124N20O32
Molar mass1829.9 g/mol
IUPAC(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O
InChIKeyCTKGVHAYNBVRDI-SFDVICJKSA-N
logP (XLogP3)-17.7
PSA780 Ų
HBD / HBA24 / 36
PubChem CIDCID 166450476 ↗
Wetenschappelijke literatuur

Brak articles naukowych dla CAS 2828433-56-1 w PubMed / OpenAlex / Semantic Scholar.

Synoniemen
EX-A7079 · 2828433-56-1
Gegevensbronnen
Gerelateerde moleculen
📜 Licentie en herkomstPREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 + wspolrzedne losowe conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/166450476
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CAS 2828433-56-1), C76H124N20O32 - 3D ball-and-stick molecular model, engraved element symbols (C H N O), MolGod STL previewAfbeelding downloaden

MG-STL-2828433-56-1-ENGRAVED · 3,051,506 △ · 146 MB · SHA-256 7f932a91c4ca54d9

3D-model downloaden · ENGRAVED · C H N O

(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CAS 2828433-56-1), C76H124N20O32 - 3D ball-and-stick molecular model, MolGod STL previewAfbeelding downloaden

MG-STL-2828433-56-1-NORMAL · 107,136 △ · 5 MB · SHA-256 a49b52a114722181

3D-model downloaden

Model
(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid · 2828433-56-1
InChIKey
CTKGVHAYNBVRDI-SFDVICJKSA-N
Licentie
CC BY-SA 4.0 International (bronrechten onbepaald — nog niet verleend)
Naamsvermelding
MolGod Scientific — (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CAS 2828433-56-1)
Licentie- en herkomstrecord
(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CAS 2828433-56-1) →
MolGod-molecuulrecord
(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid →
Brongegevens
PubChem CID 166450476 ↗
Modelinformatie
STL gegenereerd door MolGod · MolGod STL Exporter build 48804cd20b0d · gegenereerd op 2026-10-16
SHA-256 (STL)
a49b52a114722181de2ebe9b79d891e1ce00b3c0b0a482e1adca315a835b2013
MD5 (STL)
bcc9afe3281474fb0de458311298d74c
Model-identificatie
MG-STL-2828433-56-1
Transformatie
MolGod Scientific bal-en-staafmodel
Wijzigingen
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
nog niet gepubliceerd

Deze licentie geldt voor de door MolGod gemaakte STL-mesh, niet automatisch voor bronmateriaal van derden.

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