Atazanavir

C₃₈H₅₂N₆O₇CAS 198904-31-3704.87 g/mol

Open in Covalent MOL file

Alcohol Hydrazone Tertiary amine

Properties

Molecular formula: C₃₈H₅₂N₆O₇
Molar mass: 704.87 g/mol
Exact mass: 704.3897 Da
Melting point: 198–200 °C
logP: 6.30Crippen estimate
Polar surface area: 185.2 Å²
H-bond donors / acceptors: 5 / 9
Rotatable bonds: 14
Stereocentres: S, S, S, Sin SMILES atom order

Hazards

Danger

H318 Causes serious eye damage66.7% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure66.7% of notifiers
H411 Toxic to aquatic life with long lasting effects66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P270, P273, P280, P305+P351+P338, P305+P354+P338, P317, P319, P337+P317, P391, P501

Identifiers

CAS number

198904-31-3

SMILES

COC(O)=N[C@H](C(O)=N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)N=C(O)[C@@H](N=C(O)OC)C(C)(C)C)C(C)(C)C

InChIKey

AXRYRYVKAWYZBR-GASGPIRDSA-N

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

2,5,6,10,13-Pentaazatetradecanedioic acid, 3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-, 1,14-dimethyl ester, (3S,8S,9S,12S)-
2,5,6,10,13-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*)]-
2,5,6,10,13-Pentaazatetradecanedioic acid, 3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-, dimethyl ester, (3S,8S,9S,12S)-
1,14-Dimethyl (3S,8S,9S,12S)-3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-2,5,6,10,13-pentaazatetradecanedioate
CGP 73547
BMS 232632

Work with Atazanavir

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Atazanavir sulfate229975-97-7Salt

Similar compounds

1,1-Dimethylethyl 2-[(2S,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]-2-[[4-(2-pyridinyl)phenyl]methyl]hydrazinecarboxylate198904-86-869 % similar Benzenepropanol, β-amino-α-[[1-[[4-(2-pyridinyl)phenyl]methyl]hydrazinyl]methyl]-, hydrochloride (1:3), (αS,βS)-198904-87-939 % similar 1,1-Dimethylethyl N-[(1S,2R)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]carbamate162536-40-535 % similar 1,1-Dimethylethyl N-[(1S,2S)-3-chloro-2-hydroxy-1-(phenylmethyl)propyl]carbamate165727-45-735 % similar tert-Butyl ((2S,3R)-3-hydroxy-4-((2-methylpropyl)amino)-1-phenylbutan-2-yl)carbamate160232-08-633 % similar 1,1-Dimethylethyl 2-[[4-(2-pyridinyl)phenyl]methylene]hydrazinecarboxylate198904-84-632 % similar tert-Butyl [(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl[(4-nitrophenyl)sulfonyl]amino]propyl]carbamate191226-98-931 % similar N-(Methoxycarbonyl)-3-methyl-L-valine162537-11-331 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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