Atazanavir Sulfate

CAS 229975-97-7  ·  C₃₈H₅₄N₆O₁₁S  ·  MW 802.9 g/mol

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3D model Atazanavir Sulfate, CAS 229975-97-7, molecular formula C₃₈H₅₄N₆O₁₁S, molar mass 802.9 g/mol
About Atazanavir Sulfate

Atazanavir Sulfate is a chemical compound registered under number CAS 229975-97-7, with the molecular formula C₃₈H₅₄N₆O₁₁S, and a molar mass of 802.9 g/mol.

The molecule contains 110 atoms connected by 111 chemical bonds. The full systematic IUPAC name of this compound is methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;sulfuric acid. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, polar surface area PSA = 254 Ų, 7 donors and 13 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties
Molecular formulaC₃₈H₅₄N₆O₁₁S
Molar mass802.9 g/mol
IUPACmethyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;sulfuric acid
SMILESCC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC.OS(=O)(=O)O
InChIKeyDQSGVVGOPRWTKI-QVFAWCHISA-N
logP (XLogP3)—
PSA254 Ų
HBD / HBA7 / 13
PubChem CIDCID 158550 ↗
GHS safety

Signal word: Danger

GHS05
GHS05
GHS07
GHS07
GHS08
GHS08
GHS09
GHS09

H318 — Causes serious eye damage

Scientific literature

Related literature

9 articles · 5 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Filters:Export:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

📈 Publication timeline (number of articles: 9)

2014: number of articles 320142016: number of articles 12018: number of articles 22020: number of articles 120202023: number of articles 12025: number of articles 12025

Bar height = number of articles in a given year. Hover over a bar to see details.

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms
Atazanavir sulfate · 229975-97-7 · Atazanavir sulphate · BMS-232632-05 · Atazor · Atazanavir so4 · Atazanaviri sulfas · 4MT4VIE29P · NSC-742546 · EVOTAZ COMPONENT ATAZANAVIR SULFATE · 232632, BMS · CHEBI:31243 · RefChem:54331 · DTXCID801475397 · CGP73547
Data sources
Related molecules
📜 License & 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 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/158550
  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)
Atazanavir Sulfate (CAS 229975-97-7), C₃₈H₅₄N₆O₁₁S - 3D ball-and-stick molecular model, engraved element symbols (C H N O S), MolGod STL previewDownload image

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Atazanavir Sulfate (CAS 229975-97-7), C₃₈H₅₄N₆O₁₁S - 3D ball-and-stick molecular model, MolGod STL previewDownload image

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Download 3D model

Model
Atazanavir Sulfate · 229975-97-7
InChIKey
DQSGVVGOPRWTKI-QVFAWCHISA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Atazanavir Sulfate (CAS 229975-97-7)
License & provenance record
Atazanavir Sulfate (CAS 229975-97-7) →
MolGod molecule record
Atazanavir Sulfate →
Source data
PubChem CID 158550 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
9086b34303deb40d21f8263438bf8de3e88459faf78fc64a384f5dab809be65c
MD5 (STL)
669516fe9e11a86a57e88d7a5ddbeec6
Model identifier
MG-STL-229975-97-7
Transformation
MolGod Scientific ball-and-stick mesh
Changes
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
not published yet

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

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