CID 168009879

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

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Modèle 3D CID 168009879, CAS 86893-19-8, formule brute C136H158N26O31, masse molaire 2652.9 g/mol
À propos de CID 168009879

CID 168009879 est un composé chimique enregistré sous le numéro CAS 86893-19-8, de formule brute C136H158N26O31, et de masse molaire 2652.9 g/mol.

La molécule contient 351 atomes reliés par 367 liaisons chimiques. Le nom systématique IUPAC complet de ce composé est 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. Le modèle 3D interactif ci-dessus permet de visualiser l'arrangement spatial des atomes — vous pouvez le faire pivoter à la souris, zoomer avec la molette et basculer entre les modes de visualisation squelette / Ball & Stick / Space Fill.

Du point de vue des propriétés physico-chimiques, surface polaire PSA = 883 Ų, 19 donneurs et 44 accepteurs de liaisons hydrogène. Ces paramètres sont essentiels pour évaluer la biodisponibilité et l'interaction avec les biomolécules.

Les données chimiques de ce composé proviennent de PubChem (NIH NLM NCBI), l'une des plus grandes bases de données chimiques au monde. Toutes les informations sont mises à jour automatiquement et enrichies de traductions des mentions de danger GHS conformes au règlement CLP (CE 1272/2008). Le modèle 3D interactif et les images de la visionneuse sont protégés par le droit d’auteur (© MolGod.org) — conditions d’utilisation : molgod.org/copyright/.

Propriétés physico-chimiques
Molecular formulaC136H158N26O31
Molar mass2652.9 g/mol
IUPAC6-[[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
SMILESCC1(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
InChIKeyZSCVPEFTSOGWDC-UHFFFAOYSA-N
logP (XLogP3)—
PSA883 Ų
HBD / HBA19 / 44
PubChem CIDCID 168009879 ↗
Littérature scientifique

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

Synonymes
86893-19-8 · CID 162205393 · Glucamate DOE-120 · ZSCVPEFTSOGWDC-UHFFFAOYSA-N · C136H158N26O31
Sources des données
Molécules apparentées
📜 Licence et provenancePREDICTED 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
  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/168009879
  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)
CID 168009879 (CAS 86893-19-8), C136H158N26O31 - 3D ball-and-stick molecular model, engraved element symbols (C H N O), MolGod STL previewTélécharger l’image

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

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

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

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Modèle
CID 168009879 · 86893-19-8
InChIKey
ZSCVPEFTSOGWDC-UHFFFAOYSA-N
Licence
CC BY-SA 4.0 International (droits sur la source indéterminés — pas encore accordée)
Attribution
MolGod Scientific — CID 168009879 (CAS 86893-19-8)
Fiche de licence et de provenance
CID 168009879 (CAS 86893-19-8) →
Fiche moléculaire MolGod
CID 168009879 →
Données source
PubChem CID 168009879 ↗
Informations sur le modèle
STL généré par MolGod · MolGod STL Exporter build 48804cd20b0d · généré le 2026-10-14
SHA-256 (STL)
b1c7d0ec6663a6ef3d98348c74a596fc1f2d54d823ef25b2528873cab15224c6
MD5 (STL)
3a3081b1378f6a63bcd0391bd7e35461
Identifiant du modèle
MG-STL-86893-19-8
Transformation
Maillage boules-et-bâtonnets MolGod Scientific
Modifications
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
pas encore publié

Cette licence s'applique au maillage STL créé par MolGod, et non automatiquement aux matériaux sources de tiers.

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