ChemSpider 2D Image | (3S)-Tetrahydro-3-furanyl [(2S,3S)-4-{(2S)-2-benzyl-4-[(2R)-2-(carbamoyloxy)-2,3-dihydro-1H-inden-1-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}-3-hydroxy-1-phenyl-2-butanyl]carbamate | C36H39N3O7

(3S)-Tetrahydro-3-furanyl [(2S,3S)-4-{(2S)-2-benzyl-4-[(2R)-2-(carbamoyloxy)-2,3-dihydro-1H-inden-1-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}-3-hydroxy-1-phenyl-2-butanyl]carbamate

  • Molecular FormulaC36H39N3O7
  • Average mass625.711 Da
  • Monoisotopic mass625.278809 Da
  • ChemSpider ID4484657

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(3S)-Tetrahydro-3-furanyl [(2S,3S)-4-{(2S)-2-benzyl-4-[(2R)-2-(carbamoyloxy)-2,3-dihydro-1H-inden-1-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}-3-hydroxy-1-phenyl-2-butanyl]carbamate [ACD/IUPAC Name]
(3S)-Tetrahydro-3-furanyl-[(2S,3S)-4-{(2S)-2-benzyl-4-[(2R)-2-(carbamoyloxy)-2,3-dihydro-1H-inden-1-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}-3-hydroxy-1-phenyl-2-butanyl]carbamat [German] [ACD/IUPAC Name]
[(2S,3S)-4-{(2S)-2-Benzyl-4-[(2R)-2-(carbamoyloxy)-2,3-dihydro-1H-indén-1-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}-3-hydroxy-1-phényl-2-butanyl]carbamate de (3S)-tétrahydro-3-furanyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2S)-3-[(2S)-4-[(2R)-2-[(aminocarbonyl)oxy]-2,3-dihydro-1H-inden-1-yl]-2,3-dihydro-3-oxo-2-(phenylmethyl)-1H-pyrrol-2-yl]-2-hydroxy-1-(phenylmethyl)propyl]-, (3S)-tetrahydro-3-fur anyl ester [ACD/Index Name]
Pyrrolinone inhibitor 8

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

Density: 1.3±0.1 g/cm3
Boiling Point: 858.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.7±3.0 kJ/mol
Flash Point: 473.0±34.3 °C
Index of Refraction: 1.657
Molar Refractivity: 171.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 942.06
ACD/KOC (pH 5.5): 4681.46
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 942.46
ACD/KOC (pH 7.4): 4683.44
Polar Surface Area: 149 Å2
Polarizability: 67.8±0.5 10-24cm3
Surface Tension: 67.5±5.0 dyne/cm
Molar Volume: 464.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement