ChemSpider 2D Image | ranyl ester | C37H41N3O6

ranyl ester

  • Molecular FormulaC37H41N3O6
  • Average mass623.738 Da
  • Monoisotopic mass623.299561 Da
  • ChemSpider ID4573161
  • defined stereocentres - 6 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)-4-[(1R,3R)-3-(2-amino-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]-2-benzyl-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)-4-[(1R,3R)-3-(2-amino-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}-3-hydroxy-1-phenyl-2-butanyl]carbamat [German] [ACD/IUPAC Name]
(S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE
[(2S,3S)-4-{(2S)-4-[(1R,3R)-3-(2-Amino-2-oxoéthyl)-2,3-dihydro-1H-indén-1-yl]-2-benzyl-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, [(1S,2S)-3-[(2S)-4-[(1R,3R)-3-(2-amino-2-oxoethyl)-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-fu
Carbamic acid, N-[(1S,2S)-3-[(2S)-4-[(1R,3R)-3-(2-amino-2-oxoethyl)-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- furanyl ester [ACD/Index Name]
ranyl ester
(3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(1R,3R)-3-(carbamoylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-oxo-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
(3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(1R,3R)-3-(carbamoylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
(3S)-TETRAHYDROFURAN-3-YL (1R)-3-{(2R)-4-[(1S,3S)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL]-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROPYLCARBAMATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 877.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.5±3.0 kJ/mol
Flash Point: 484.2±34.3 °C
Index of Refraction: 1.653
Molar Refractivity: 173.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 649.45
ACD/KOC (pH 5.5): 3587.24
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 649.73
ACD/KOC (pH 7.4): 3588.77
Polar Surface Area: 140 Å2
Polarizability: 68.9±0.5 10-24cm3
Surface Tension: 65.7±5.0 dyne/cm
Molar Volume: 474.9±5.0 cm3

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