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Molecule record

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

C38H52N6O7

704.87 g/mol

Loading structure

Molecular properties

Formula
C38H52N6O7
Molar mass
704.87 g·mol−1
Exact mass
704.3897 Da
16
PubChem CID
148192

Functional groups

Alcohol
Alkane / alkyl carbon
Amide
Aromatic ring
Ester
Ether
Secondary amine

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • 198904-31-3
  • ATV
  • Atazanavir
  • Atazanavir (INN)
  • Atazanavir Base
  • Atazanavir [INN:BAN]
  • BMS-232632
  • CGP 73547
Show all 24 synonyms
  • CHEBI:37924
  • CHEMBL1163
  • DR7
  • DTXCID5028617
  • DTXSID9048691
  • HSDB 7339
  • J05AE08
  • Latazanavir
  • MFCD08435966
  • NCGC00182552-01
  • QZU4H47A3S
  • RefChem:54330
  • Reyataz (TN)
  • UNII-QZU4H47A3S
  • Zrivada
  • atazanavirum

Structure identifiers

Canonical SMILES
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
Isomeric SMILES
CC(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
InChI
InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
InChIKey
AXRYRYVKAWYZBR-GASGPIRDSA-N
PubChem CID
148192

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for 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; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 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; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record