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]-3-methyl-N~2~-[(2S)-2-(methylamino)-2-phenylacetyl]-L-valinamide | C36H53N5O5S

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]-3-methyl-N2-[(2S)-2-(methylamino)-2-phenylacetyl]-L-valinamide

  • Molecular FormulaC36H53N5O5S
  • Average mass667.901 Da
  • Monoisotopic mass667.376770 Da
  • ChemSpider ID26344814

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4-Thiazolidinecarboxamide, 3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)-2-phenylacetyl]amino]-1-oxobutyl]amino]-2-hydroxy-1-oxo-4-phenylbutyl]-N-(2,2-dimethylpropyl)-5,5-dimethyl-, (4R)- [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]-3-methyl-N2-[(2S)-2-(methylamino)-2-phenylacetyl]-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]-3-methyl-N2-[(2S)-2-(methylamino)-2-phenylacetyl]-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]-3-méthyl-N2-[(2S)-2-(méthylamino)-2-phénylacétyl]-L-valinamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 920.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.3±3.0 kJ/mol
Flash Point: 510.7±34.3 °C
Index of Refraction: 1.562
Molar Refractivity: 187.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 4
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 34.74
ACD/KOC (pH 5.5): 133.83
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1234.02
ACD/KOC (pH 7.4): 4753.40
Polar Surface Area: 165 Å2
Polarizability: 74.3±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 578.2±3.0 cm3

Click to predict properties on the Chemicalize site


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