chempirical

Atazanavir

C38H52N6O7CAS 198904-31-3704.87 g/mol

Open in Covalent MOL file
OONHOHNHONNHNOHNOO
AlcoholHydrazoneTertiary 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 Ų
H-bond donors / acceptors
5 / 9
Rotatable bonds
14
Stereocentres
S, S, S, Sin SMILES atom order

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

Similar compounds

Atazanavir sulfate229975-97-790 % similar 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 1,1-Dimethylethyl N-[(1S,2R)-2-hydroxy-3-[(2-methylpropyl)amino]-1-(phenylmethyl)propyl]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

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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