ChemSpider 2D Image | 3-{[(2S,3S)-4-{(4R)-5,5-Dimethyl-4-[(2-methylbenzyl)carbamoyl]-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenyl-2-butanyl]carbamoyl}-2-methylphenyl acetate | C34H39N3O6S

3-{[(2S,3S)-4-{(4R)-5,5-Dimethyl-4-[(2-methylbenzyl)carbamoyl]-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenyl-2-butanyl]carbamoyl}-2-methylphenyl acetate

  • Molecular FormulaC34H39N3O6S
  • Average mass617.755 Da
  • Monoisotopic mass617.255981 Da
  • ChemSpider ID8683481

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3-{[(2S,3S)-4-{(4R)-5,5-Dimethyl-4-[(2-methylbenzyl)carbamoyl]-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenyl-2-butanyl]carbamoyl}-2-methylphenyl acetate [ACD/IUPAC Name]
3-{[(2S,3S)-4-{(4R)-5,5-Dimethyl-4-[(2-methylbenzyl)carbamoyl]-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenyl-2-butanyl]carbamoyl}-2-methylphenyl-acetat [German] [ACD/IUPAC Name]
4-Thiazolidinecarboxamide, 3-[(2S,3S)-3-[[3-(acetyloxy)-2-methylbenzoyl]amino]-2-hydroxy-1-oxo-4-phenylbutyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-, (4R)- [ACD/Index Name]
Acétate de 3-{[(2S,3S)-4-{(4R)-5,5-diméthyl-4-[(2-méthylbenzyl)carbamoyl]-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phényl-2-butanyl]carbamoyl}-2-méthylphényle [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: 862.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.3±3.0 kJ/mol
Flash Point: 475.2±34.3 °C
Index of Refraction: 1.604
Molar Refractivity: 170.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3519.54
ACD/KOC (pH 5.5): 12027.32
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3519.51
ACD/KOC (pH 7.4): 12027.24
Polar Surface Area: 150 Å2
Polarizability: 67.7±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 496.6±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement