ChemSpider 2D Image | N-[(2S,3R)-4-{[2-(1-Benzyl-4-piperidinyl)ethyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]isophthalamide | C42H53N5O5S

N-[(2S,3R)-4-{[2-(1-Benzyl-4-piperidinyl)ethyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]isophthalamide

  • Molecular FormulaC42H53N5O5S
  • Average mass739.966 Da
  • Monoisotopic mass739.376770 Da
  • ChemSpider ID24713578

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1,3-Benzenedicarboxamide, N1-[(1S,2R)-2-hydroxy-1-(phenylmethyl)-3-[[2-[1-(phenylmethyl)-4-piperidinyl]ethyl]amino]propyl]-5-[methyl(methylsulfonyl)amino]-N3-[(1R)-1-phenylethyl]- [ACD/Index Name]
N-[(2S,3R)-4-{[2-(1-Benzyl-4-pipéridinyl)éthyl]amino}-3-hydroxy-1-phényl-2-butanyl]-5-[méthyl(méthylsulfonyl)amino]-N'-[(1R)-1-phényléthyl]isophtalamide [French] [ACD/IUPAC Name]
N-[(2S,3R)-4-{[2-(1-Benzyl-4-piperidinyl)ethyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]isophthalamid [German] [ACD/IUPAC Name]
N-[(2S,3R)-4-{[2-(1-Benzyl-4-piperidinyl)ethyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]isophthalamide [ACD/IUPAC Name]
N-[(2s,3r)-4-{[2-(1-Benzylpiperidin-4-Yl)ethyl]amino}-3-Hydroxy-1-Phenylbutan-2-Yl]-5-[methyl(Methylsulfonyl)amino]-N'-[(1r)-1-Phenylethyl]benzene-1,3-Dicarboxamide
0U4
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL510269/

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.611
Molar Refractivity: 211.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.03
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 2.31
ACD/KOC (pH 7.4): 7.68
Polar Surface Area: 139 Å2
Polarizability: 83.8±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 609.3±3.0 cm3

Click to predict properties on the Chemicalize site


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