CID 168009879

Name: CID 168009879 (CAS 86893-19-8) — set di dati chimici completo
Creator: MolGod.org
License: https://molgod.org/copyright/#data

CAS 86893-19-8 · C₁₃₆H₁₅₈N₂₆O₃₁ · MW 2652.9 g/mol

Informazioni su CID 168009879

CID 168009879 è un composto chimico registrato con il numero CAS 86893-19-8, con formula bruta C₁₃₆H₁₅₈N₂₆O₃₁, e massa molare di 2652.9 g/mol.

La molecola contiene 351 atomi collegati da 367 legami chimici. Il nome sistematico IUPAC completo di questo composto è 6-[[5-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;6-[[4-[(2-amino-2-oxoethyl)carbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;6-[[5-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;6-[(4-amino-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;6-[(5-amino-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;3,3-dimethyl-7-oxo-6-[[5-(prop-2-enoxycarbonylamino)-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid. Il modello 3D interattivo qui sopra permette di visualizzare la disposizione spaziale degli atomi — puoi ruotarlo con il mouse, zoomare con la rotellina e passare tra le modalità di visualizzazione scheletro / Ball & Stick / Space Fill.

Dal punto di vista delle proprietà chimico-fisiche, superficie polare PSA = 883 Å², 19 donatori e 44 accettori di legami a idrogeno. Questi parametri sono fondamentali per valutare la biodisponibilità e l'interazione con le biomolecole.

I dati chimici di questo composto provengono da PubChem (NIH NLM NCBI), uno dei più grandi database chimici al mondo. Tutte le informazioni sono aggiornate automaticamente e arricchite con le traduzioni delle indicazioni di pericolo GHS conformi al Regolamento CLP (CE 1272/2008). Il modello 3D interattivo e le immagini del visualizzatore sono protetti dal diritto d’autore (© MolGod.org) — condizioni d’uso: molgod.org/copyright/.

Proprietà chimico-fisiche

Molecular formula	C₁₃₆H₁₅₈N₂₆O₃₁
Molar mass	2652.9 g/mol
IUPAC	6-[[5-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;6-[[4-[(2-amino-2-oxoethyl)carbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;6-[[5-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;6-[(4-amino-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;6-[(5-amino-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;3,3-dimethyl-7-oxo-6-[[5-(prop-2-enoxycarbonylamino)-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES	`CC1(CC2C(=CC3=NC=C(C=C3)C(=O)NCCCN)C(=O)N2C1C(=O)O)C.CC1(CC2C(=CC3=NC=C(C=C3)C(=O)NCCN)C(=O)N2C1C(=O)O)C.CC1(CC2C(=CC3=NC=C(C=C3)N)C(=O)N2C1C(=O)O)C.CC1(CC2C(=CC3=NC=C(C=C3)NC(=O)OCC=C)C(=O)N2C1C(=O)O)C.CC1(CC2C(=CC3=NC=CC(=C3)CN)C(=O)N2C1C(=O)O)C.CC1(CC2C(=CC3=NC=CC(=C3)CO)C(=O)N2C1C(=O)O)C.CC1(CC2C(=CC3=NC=CC(=C3)C(=O)NCC(=O)N)C(=O)N2C1C(=O)O)C.CC1(CC2C(=CC3=NC=CC(=C3)N)C(=O)N2C1C(=O)O)C`
InChIKey	`ZSCVPEFTSOGWDC-UHFFFAOYSA-N`
logP (XLogP3)	—
PSA	883 Å²
HBD / HBA	19 / 44
PubChem CID	CID 168009879 ↗

Letteratura scientifica

Brak articles naukowych dla CAS 86893-19-8 w PubMed / OpenAlex / Semantic Scholar.

Sinonimi

86893-19-8 · CID 162205393 · Glucamate DOE-120 · ZSCVPEFTSOGWDC-UHFFFAOYSA-N · C136H158N26O31

Fonti dei dati

📊 PubChem CID 168009879 — NIH
🔬 NIST WebBook — spettroscopia
💊 ChEMBL — bioattività

Molecole correlate

Dibutyltin dichloride (CAS 683-18-1) CAS 683-18-1 · C₈H₁₈Cl₂Sn 4,4'-diaminodiphenylmethane (CAS 101-77-9) CAS 101-77-9 · C13H14N2 Potassium permanganate (CAS 7722-64-7) CAS 7722-64-7 · KMnO₄ Nickel bis(sulfamidate) (CAS 13770-89-3) CAS 13770-89-3 · H₄N₂NiO₆S₂ Ammonia, anhydrous (CAS 7664-41-7) CAS 7664-41-7 · H3N Benomyl (CAS 17804-35-2) CAS 17804-35-2 · C14H18N4O3

📜 Licenza e provenienzaPREDICTED 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 8 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.

24 stereo element(s) undefined in the source record (16 stereocentre(s), 8 double-bond E/Z) were assigned arbitrarily; the model shows one stereoisomer only, which may not be the naturally occurring or commercial form.

Methods and references

RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
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
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
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
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
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
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/168009879
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)

ENGRAVEDNORMAL

CID 168009879 (CAS 86893-19-8), C136H158N26O31 - 3D ball-and-stick molecular model, engraved element symbols (C H N O), MolGod STL preview

MG-STL-86893-19-8-ENGRAVED · 4,341,842 △ · 207 MB · SHA-256 06a1fd8319e8d4a8

Scarica il modello 3D · ENGRAVED · C H N O

CID 168009879 (CAS 86893-19-8), C136H158N26O31 - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-86893-19-8-NORMAL · 152,736 △ · 7 MB · SHA-256 b1c7d0ec6663a6ef

Scarica il modello 3D

Modello: CID 168009879 · 86893-19-8
InChIKey: ZSCVPEFTSOGWDC-UHFFFAOYSA-N
Licenza: CC BY-SA 4.0 International (diritti sulla fonte indeterminati — non ancora concessa)
Attribuzione: MolGod Scientific — CID 168009879 (CAS 86893-19-8)
Scheda di licenza e provenienza: CID 168009879 (CAS 86893-19-8) →
Scheda molecolare MolGod: CID 168009879 →
Dati di origine: PubChem CID 168009879 ↗
Informazioni sul modello: STL generato da MolGod · MolGod STL Exporter build 48804cd20b0d · generato il 2026-10-14
SHA-256 (STL): b1c7d0ec6663a6ef3d98348c74a596fc1f2d54d823ef25b2528873cab15224c6
MD5 (STL): 3a3081b1378f6a63bcd0391bd7e35461
Identificativo del modello: MG-STL-86893-19-8
Trasformazione: Mesh a sfere e bastoncini MolGod Scientific
Modifiche: PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons: non ancora pubblicato

📄 Scarica il modello 3D (7 MB)📄 Scarica il modello 3D · ENGRAVED · C H N O · (207 MB)

Questa licenza si applica alla mesh STL creata da MolGod, non automaticamente al materiale di origine di terzi.