ChemSpider 2D Image | N-[(2S,3S)-4-{(4R)-4-[(2,2-Dimethylpropyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenyl-2-butanyl]-N~2~-{(2S)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-3-methyl-L-valinamide | C37H53N5O7S

N-[(2S,3S)-4-{(4R)-4-[(2,2-Dimethylpropyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenyl-2-butanyl]-N2-{(2S)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-3-methyl-L-valinamide

  • Molecular FormulaC37H53N5O7S
  • Average mass711.911 Da
  • Monoisotopic mass711.366577 Da
  • ChemSpider ID25056584
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

Carbamic acid, N-[(1S)-2-[[(1S)-1-[[[(1S,2S)-3-[(4R)-4-[[(2,2-dimethylpropyl)amino]carbonyl]-5,5-dimethyl-3-thiazolidinyl]-2-hydroxy-3-oxo-1-(phenylmethyl)propyl]amino]carbonyl]-2,2-dimethylpropyl]ami no]-2-oxo-1-phenylethyl]-, methyl ester [ACD/Index Name]
N-[(2S,3S)-4-{(4R)-4-[(2,2-Dimethylpropyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenyl-2-butanyl]-N2-{(2S)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-3-methyl-L-valinamid [German] [ACD/IUPAC Name]
N-[(2S,3S)-4-{(4R)-4-[(2,2-Dimethylpropyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenyl-2-butanyl]-N2-{(2S)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-3-methyl-L-valinamide [ACD/IUPAC Name]
N-[(2S,3S)-4-{(4R)-4-[(2,2-Diméthylpropyl)carbamoyl]-5,5-diméthyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phényl-2-butanyl]-N2-{(2S)-2-[(méthoxycarbonyl)amino]-2-phénylacétyl}-3-méthyl-L-valinamide [French] [ACD/IUPAC Name]
N-[(2s,3s)-4-{(4r)-4-[(2,2-Dimethylpropyl)carbamoyl]-5,5-Dimethyl-1,3-Thiazolidin-3-Yl}-3-Hydroxy-4-Oxo-1-Phenylbutan-2-Yl]-N2-{(2s)-2-[(Methoxycarbonyl)amino]-2-Phenylacetyl}-3-Methyl-L-Valinamide
E13

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 978.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.4±3.0 kJ/mol
Flash Point: 545.6±34.3 °C
Index of Refraction: 1.562
Molar Refractivity: 194.0±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 6.46
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3561.32
ACD/KOC (pH 5.5): 12121.55
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3558.70
ACD/KOC (pH 7.4): 12112.65
Polar Surface Area: 191 Å2
Polarizability: 76.9±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 598.1±3.0 cm3

Click to predict properties on the Chemicalize site






Advertisement