ChemSpider 2D Image | Atazanavir | C38H52N6O7

Atazanavir

  • Molecular FormulaC38H52N6O7
  • Average mass704.856 Da
  • Monoisotopic mass704.389771 Da
  • ChemSpider ID25027163

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

{(5S,10S,11S)-11-Benzyl-10-hydroxy-15,15-diméthyl-5-(2-méthyl-2-propanyl)-3,6,13-trioxo-8-[4-(2-pyridinyl)benzyl]-2-oxa-4,7,8,12-tétraazahexadécan-14-yl}carbamate de méthyle [French] [ACD/IUPAC Name]
Atazanavir [USAN] [Wiki]
Methyl {(5S,10S,11S)-11-benzyl-10-hydroxy-15,15-dimethyl-5-(2-methyl-2-propanyl)-3,6,13-trioxo-8-[4-(2-pyridinyl)benzyl]-2-oxa-4,7,8,12-tetraazahexadecan-14-yl}carbamate [ACD/IUPAC Name]
Methyl-{(5S,10S,11S)-11-benzyl-10-hydroxy-15,15-dimethyl-5-(2-methyl-2-propanyl)-3,6,13-trioxo-8-[4-(2-pyridinyl)benzyl]-2-oxa-4,7,8,12-tetraazahexadecan-14-yl}carbamat [German] [ACD/IUPAC Name]
Atazanavir(BMS-232632)
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)carbamate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.562
Molar Refractivity: 194.0±0.3 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 4
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1654.44
ACD/KOC (pH 5.5): 6745.31
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1883.23
ACD/KOC (pH 7.4): 7678.09
Polar Surface Area: 171 Å2
Polarizability: 76.9±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 597.9±3.0 cm3

Click to predict properties on the Chemicalize site


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