ChemSpider 2D Image | Benzyl [(2S)-3-(4-heptanylsulfonyl)-1-({(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenyl-2-butanyl}amino)-1-oxo-2-propanyl]carbamate | C36H49N3O7S

Benzyl [(2S)-3-(4-heptanylsulfonyl)-1-({(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenyl-2-butanyl}amino)-1-oxo-2-propanyl]carbamate

  • Molecular FormulaC36H49N3O7S
  • Average mass667.855 Da
  • Monoisotopic mass667.329102 Da
  • ChemSpider ID13085335

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(2S)-3-(4-Heptanylsulfonyl)-1-({(2S,3R)-3-hydroxy-4-[(3-méthoxybenzyl)amino]-1-phényl-2-butanyl}amino)-1-oxo-2-propanyl]carbamate de benzyle [French] [ACD/IUPAC Name]
Benzyl [(1s)-2-({(1s,2r)-1-Benzyl-2-Hydroxy-3-[(3-Methoxybenzyl)amino]propyl}amino)-2-Oxo-1-{[(1-Propylbutyl)sulfonyl]methyl}ethyl]carbamate
Benzyl [(2S)-3-(4-heptanylsulfonyl)-1-({(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenyl-2-butanyl}amino)-1-oxo-2-propanyl]carbamate [ACD/IUPAC Name]
Benzyl-[(2S)-3-(4-heptanylsulfonyl)-1-({(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenyl-2-butanyl}amino)-1-oxo-2-propanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-2-[[(1S,2R)-2-hydroxy-3-[[(3-methoxyphenyl)methyl]amino]-1-(phenylmethyl)propyl]amino]-2-oxo-1-[[(1-propylbutyl)sulfonyl]methyl]ethyl]-, phenylmethyl ester [ACD/Index Name]
LIJ

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

Density: 1.2±0.1 g/cm3
Boiling Point: 889.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.5±3.0 kJ/mol
Flash Point: 491.9±34.3 °C
Index of Refraction: 1.570
Molar Refractivity: 184.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: 7.14
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 19.90
ACD/KOC (pH 5.5): 52.37
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 922.05
ACD/KOC (pH 7.4): 2426.77
Polar Surface Area: 151 Å2
Polarizability: 73.1±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 562.4±3.0 cm3

Click to predict properties on the Chemicalize site


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