Atazanavir
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
Molecular Identity
Atazanavir
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
PubChem CID: 148192
Atazanavir is a heavily substituted carbohydrazide that is an antiretroviral drug of the protease inhibitor (PI) class used to treat infection of human immunodeficiency virus (HIV). It has a role as a HIV protease inhibitor and an antiviral drug.
2D Structure
Properties
C38H52N6O7
Molecular Formula
704.90
Molecular Weight
g/mol
704.3897
Exact Mass
Da
5.6
XLogP
Above Lipinski threshold
171
TPSA
May have limited oral absorption
5
H-Bond Donors
9
H-Bond Acceptors
1110
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OCIsomeric SMILES
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)OCSynonyms(20)
Atazanavir198904-31-3LatazanavirZrivadaBMS-232632atazanavirumDTXSID9048691QZU4H47A3SCHEBI:37924DTXCID5028617methyl N-[(1S)-1-{N'-[(2S,3S)-2-hydroxy-3-[(2S)-2-[(methoxycarbonyl)amino]-3,3-dimethylbutanamido]-4-phenylbutyl]-N'-{[4-(pyridin-2-yl)phenyl]methyl}hydrazinecarbonyl}-2,2-dimethylpropyl]carbamate2,5,6,10,13-Pentaazatetradecanedioic acid, 3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-, dimethyl ester, (3S-(3R*,8R*,9R*,12R*))-methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamatemethyl N-((1S)-1-(N'-((2S,3S)-2-hydroxy-3-((2S)-2-((methoxycarbonyl)amino)-3,3-dimethylbutanamido)-4-phenylbutyl)-N'-((4-(pyridin-2-yl)phenyl)methyl)hydrazinecarbonyl)-2,2-dimethylpropyl)carbamatemethyl N-((2S)-1-(((2S,3S)-3-hydroxy-4-((((2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl)amino)-((4-pyridin-2-ylphenyl)methyl)amino)-1-phenylbutan-2-yl)amino)-3,3-dimethyl-1-oxobutan-2-yl)carbamate
Data from PubChem (NCBI)
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