ChemSpider 2D Image | N-[(2S,3S)-3-Hydroxy-4-({2-[(2-methyl-2-propanyl)carbamoyl]phenyl}sulfanyl)-1-phenyl-2-butanyl]-N~2~-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-isoleucinamide | C32H47N3O5S

N-[(2S,3S)-3-Hydroxy-4-({2-[(2-methyl-2-propanyl)carbamoyl]phenyl}sulfanyl)-1-phenyl-2-butanyl]-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-isoleucinamide

  • Molecular FormulaC32H47N3O5S
  • Average mass585.798 Da
  • Monoisotopic mass585.323669 Da
  • ChemSpider ID439381

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

Carbamic acid, N-[(1R)-1-[[[(1S,2S)-3-[[2-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]thio]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-2-methylbutyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
N-[(2S,3S)-3-Hydroxy-4-({2-[(2-methyl-2-propanyl)carbamoyl]phenyl}sulfanyl)-1-phenyl-2-butanyl]-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-isoleucinamid [German] [ACD/IUPAC Name]
N-[(2S,3S)-3-Hydroxy-4-({2-[(2-methyl-2-propanyl)carbamoyl]phenyl}sulfanyl)-1-phenyl-2-butanyl]-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}-D-isoleucinamide [ACD/IUPAC Name]
N-[(2S,3S)-3-Hydroxy-4-({2-[(2-méthyl-2-propanyl)carbamoyl]phényl}sulfanyl)-1-phényl-2-butanyl]-N2-{[(2-méthyl-2-propanyl)oxy]carbonyl}-D-isoleucinamide [French] [ACD/IUPAC Name]
Carbamic acid, [(1R,2S)-1-[[[(1S,2S)-3-[[2-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]thio]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-2-methylbutyl]-, 1,1-dimethylethyl ester

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

AIDS165186 [DBID]
AIDS-165186 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 789.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.4±3.0 kJ/mol
Flash Point: 431.1±32.9 °C
Index of Refraction: 1.570
Molar Refractivity: 166.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 14361.16
ACD/KOC (pH 5.5): 32908.15
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14358.16
ACD/KOC (pH 7.4): 32901.29
Polar Surface Area: 142 Å2
Polarizability: 66.0±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 507.6±5.0 cm3

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