L-Lysine, L-prolyl-L-leucyl-L-alanyl-L-arginyl-L-threonyl-L-leucyl-L-seryl-L-valyl-L-alanylglycyl-L-leucyl-L-prolylglycyl-L-lysyl-trifluoroacetate

CAS 2828433-13-0  ·  C70H123F3N20O20  ·  MW 1621.8 g/mol

Molecuul laden...
3D-model L-Lysine, L-prolyl-L-leucyl-L-alanyl-L-arginyl-L-threonyl-L-leucyl-L-seryl-L-valyl-L-alanylglycyl-L-leucyl-L-prolylglycyl-L-lysyl-trifluoroacetate, CAS 2828433-13-0, molecuulformule C70H123F3N20O20, molaire massa 1621.8 g/mol
Over L-Lysine, L-prolyl-L-leucyl-L-alanyl-L-arginyl-L-threonyl-L-leucyl-L-seryl-L-valyl-L-alanylglycyl-L-leucyl-L-prolylglycyl-L-lysyl-trifluoroacetate

L-Lysine, L-prolyl-L-leucyl-L-alanyl-L-arginyl-L-threonyl-L-leucyl-L-seryl-L-valyl-L-alanylglycyl-L-leucyl-L-prolylglycyl-L-lysyl-trifluoroacetate is een chemische verbinding, geregistreerd onder nummer CAS 2828433-13-0, met de brutoformule C70H123F3N20O20, en een molaire massa van 1621.8 g/mol.

Het molecuul bevat 236 atomen verbonden door 236 chemische bindingen. De volledige systematische IUPAC-naam van deze verbinding is (2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic 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, polair oppervlak PSA = 642 Ų, 22 donoren en 27 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 formulaC70H123F3N20O20
Molar mass1621.8 g/mol
IUPAC(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2)O.C(=O)(C(F)(F)F)O
InChIKeyIENNPPKBZJUPDH-RXPJQNPPSA-N
logP (XLogP3)—
PSA642 Ų
HBD / HBA22 / 27
PubChem CIDCID 169449470 ↗
Wetenschappelijke literatuur

Brak articles naukowych dla CAS 2828433-13-0 w PubMed / OpenAlex / Semantic Scholar.

Synoniemen
2828433-13-0 · SYNTIDE 2 TFA · EX-A10863
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
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

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 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.

This substance consists of 2 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

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/169449470
  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)
L-Lysine, L-prolyl-L-leucyl-L-alanyl-L-arginyl-L-threonyl-L-leucyl-L-seryl-L-valyl-L-alanylglycyl-L-leucyl-L-prolylglycyl-L-lysyl-trifluoroacetate (CAS 2828433-13-0), C70H123F3N20O20 - 3D ball-and-stick molecular model, engraved element symbols (C H F N O), MolGod STL previewAfbeelding downloaden

MG-STL-2828433-13-0-ENGRAVED · 2,759,324 △ · 132 MB · SHA-256 80057e8f5f922135

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L-Lysine, L-prolyl-L-leucyl-L-alanyl-L-arginyl-L-threonyl-L-leucyl-L-seryl-L-valyl-L-alanylglycyl-L-leucyl-L-prolylglycyl-L-lysyl-trifluoroacetate (CAS 2828433-13-0), C70H123F3N20O20 - 3D ball-and-stick molecular model, MolGod STL previewAfbeelding downloaden

MG-STL-2828433-13-0-NORMAL · 99,808 △ · 5 MB · SHA-256 1f36c3f2d15d9b3a

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Model
L-Lysine, L-prolyl-L-leucyl-L-alanyl-L-arginyl-L-threonyl-L-leucyl-L-seryl-L-valyl-L-alanylglycyl-L-leucyl-L-prolylglycyl-L-lysyl-trifluoroacetate · 2828433-13-0
InChIKey
IENNPPKBZJUPDH-RXPJQNPPSA-N
Licentie
CC BY-SA 4.0 International (bronrechten onbepaald — nog niet verleend)
Naamsvermelding
MolGod Scientific — L-Lysine, L-prolyl-L-leucyl-L-alanyl-L-arginyl-L-threonyl-L-leucyl-L-seryl-L-valyl-L-alanylglycyl-L-leucyl-L-prolylglycyl-L-lysyl-trifluoroacetate (CAS 2828433-13-0)
Licentie- en herkomstrecord
L-Lysine, L-prolyl-L-leucyl-L-alanyl-L-arginyl-L-threonyl-L-leucyl-L-seryl-L-valyl-L-alanylglycyl-L-leucyl-L-prolylglycyl-L-lysyl-trifluoroacetate (CAS 2828433-13-0) →
MolGod-molecuulrecord
L-Lysine, L-prolyl-L-leucyl-L-alanyl-L-arginyl-L-threonyl-L-leucyl-L-seryl-L-valyl-L-alanylglycyl-L-leucyl-L-prolylglycyl-L-lysyl-trifluoroacetate →
Brongegevens
PubChem CID 169449470 ↗
Modelinformatie
STL gegenereerd door MolGod · MolGod STL Exporter build 48804cd20b0d · gegenereerd op 2026-10-15
SHA-256 (STL)
1f36c3f2d15d9b3aebe6d589a5d76d675489bc92303dd11c7d4b101883bb0380
MD5 (STL)
acc9a64eebd7008026c84ce72cd6f43f
Model-identificatie
MG-STL-2828433-13-0
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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