ChemSpider 2D Image | N-[2-({(3R,4R)-4-[{[4-(Hydroxymethyl)phenyl]sulfonyl}(3-methylbutyl)amino]-3-pyrrolidinyl}amino)ethyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide | C35H47N5O6S

N-[2-({(3R,4R)-4-[{[4-(Hydroxymethyl)phenyl]sulfonyl}(3-methylbutyl)amino]-3-pyrrolidinyl}amino)ethyl]-Nα-(methoxycarbonyl)-β-phenyl-L-phenylalaninamide

  • Molecular FormulaC35H47N5O6S
  • Average mass665.843 Da
  • Monoisotopic mass665.324707 Da
  • ChemSpider ID34538886

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Carbamic acid, N-[(1S)-1-(diphenylmethyl)-2-[[2-[[(3R,4R)-4-[[[4-(hydroxymethyl)phenyl]sulfonyl](3-methylbutyl)amino]-3-pyrrolidinyl]amino]ethyl]amino]-2-oxoethyl]-, methyl ester [ACD/Index Name]
N-[2-({(3R,4R)-4-[{[4-(Hydroxymethyl)phenyl]sulfonyl}(3-methylbutyl)amino]-3-pyrrolidinyl}amino)ethyl]-Nα-(methoxycarbonyl)-β-phenyl-L-phenylalaninamid [German] [ACD/IUPAC Name]
N-[2-({(3R,4R)-4-[{[4-(Hydroxymethyl)phenyl]sulfonyl}(3-methylbutyl)amino]-3-pyrrolidinyl}amino)ethyl]-Nα-(methoxycarbonyl)-β-phenyl-L-phenylalaninamide [ACD/IUPAC Name]
N-[2-({(3R,4R)-4-[{[4-(Hydroxyméthyl)phényl]sulfonyl}(3-méthylbutyl)amino]-3-pyrrolidinyl}amino)éthyl]-Nα-(méthoxycarbonyl)-β-phényl-L-phénylalaninamide [French] [ACD/IUPAC Name]

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: 1.623
Molar Refractivity: 183.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.38
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 5.75
ACD/KOC (pH 7.4): 39.58
Polar Surface Area: 157 Å2
Polarizability: 72.8±0.5 10-24cm3
Surface Tension: 61.6±5.0 dyne/cm
Molar Volume: 520.4±5.0 cm3

Click to predict properties on the Chemicalize site


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