ChemSpider 2D Image | N-[(1S)-1-benzyl-2-{[(1S)-2-(isobutylamino)-1-methyl-2-oxoethyl]amino}ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide | C34H44FN5O5S

N-[(1S)-1-benzyl-2-{[(1S)-2-(isobutylamino)-1-methyl-2-oxoethyl]amino}ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide

  • Molecular FormulaC34H44FN5O5S
  • Average mass653.807 Da
  • Monoisotopic mass653.304688 Da
  • ChemSpider ID23272381
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

1,3-Benzenedicarboxamide, N1-[(1R)-1-(4-fluorophenyl)ethyl]-N3-[(1S)-2-[[(1S)-1-methyl-2-[(2-methylpropyl)amino]-2-oxoethyl]amino]-1-(phenylmethyl)ethyl]-5-[methyl(methylsulfonyl)amino]- [ACD/Index Name]
N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-N'-[(2S)-1-({(2S)-1-[(2-methylpropyl)amino]-1-oxopropan-2-yl}amino)-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
N-[(1R)-1-(4-Fluorophényl)éthyl]-N'-[(2S)-1-{[(2S)-1-(isobutylamino)-1-oxo-2-propanyl]amino}-3-phényl-2-propanyl]-5-[méthyl(méthylsulfonyl)amino]isophtalamide [French] [ACD/IUPAC Name]
N-[(1R)-1-(4-Fluorophenyl)ethyl]-N'-[(2S)-1-{[(2S)-1-(isobutylamino)-1-oxo-2-propanyl]amino}-3-phenyl-2-propanyl]-5-[methyl(methylsulfonyl)amino]isophthalamide [ACD/IUPAC Name]
N-[(1R)-1-(4-Fluorphenyl)ethyl]-N'-[(2S)-1-{[(2S)-1-(isobutylamino)-1-oxo-2-propanyl]amino}-3-phenyl-2-propanyl]-5-[methyl(methylsulfonyl)amino]isophthalamid [German] [ACD/IUPAC Name]
N-[(1S)-1-benzyl-2-{[(1S)-2-(isobutylamino)-1-methyl-2-oxoethyl]amino}ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide
IXS
N1-((R)-1-(4-fluorophenyl)ethyl)-N3-((S)-1-((S)-1-(isobutylamino)-1-oxopropan-2-ylamino)-3-phenylpropan-2-yl)-5-(N-methylmethan-5-ylsulfonamido)isophthalamide
ψ[CH2NH] reduced amide isostere, 4b

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.578
Molar Refractivity: 177.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 4.05
ACD/KOC (pH 5.5): 35.85
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 89.67
ACD/KOC (pH 7.4): 793.34
Polar Surface Area: 145 Å2
Polarizability: 70.5±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 536.5±3.0 cm3

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