ChemSpider 2D Image | Ethyl 1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino]-2-hydroxy-4-phenylbutyl}-1H-pyrazole-4-carboxylate | C34H38FN5O7S

Ethyl 1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino]-2-hydroxy-4-phenylbutyl}-1H-pyrazole-4-carboxylate

  • Molecular FormulaC34H38FN5O7S
  • Average mass679.758 Da
  • Monoisotopic mass679.247620 Da
  • ChemSpider ID35034723

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-{(2S,3S)-3-[(3-{[(1R)-1-(4-Fluorophényl)éthyl]carbamoyl}-5-[méthyl(méthylsulfonyl)amino]benzoyl)amino]-2-hydroxy-4-phénylbutyl}-1H-pyrazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxylic acid, 1-[(2S,3S)-3-[[3-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]carbonyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-2-hydroxy-4-phenylbutyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino]-2-hydroxy-4-phenylbutyl}-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorphenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino]-2-hydroxy-4-phenylbutyl}-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
ZPY

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.615
Molar Refractivity: 179.8±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 451.05
ACD/KOC (pH 5.5): 2763.73
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 451.05
ACD/KOC (pH 7.4): 2763.73
Polar Surface Area: 168 Å2
Polarizability: 71.3±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 515.5±7.0 cm3

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