ChemSpider 2D Image | N-{(2S,3S,5R)-6-{[(2S)-1-(Benzylamino)-3-methyl-1-oxo-2-butanyl]amino}-1-[(3,5-difluorobenzyl)oxy]-3-hydroxy-5-methyl-6-oxo-2-hexanyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]isophthala
mide | C44H53F2N5O8S

N-{(2S,3S,5R)-6-{[(2S)-1-(Benzylamino)-3-methyl-1-oxo-2-butanyl]amino}-1-[(3,5-difluorobenzyl)oxy]-3-hydroxy-5-methyl-6-oxo-2-hexanyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]isophthala mide

  • Molecular FormulaC44H53F2N5O8S
  • Average mass849.982 Da
  • Monoisotopic mass849.358276 Da
  • ChemSpider ID24660753
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

N-[(2s,3s,5r)-1-[(3,5-Difluorophenyl)methoxy]-3-Hydroxy-5-Methyl-6-[[(2s)-3-Methyl-1-Oxo-1-(Phenylmethylamino)butan-2-Yl]amino]-6-Oxo-Hexan-2-Yl]-5-(Methyl-Methylsulfonyl-Amino)-N'-[(1r)-1-Phenylethyl]benzene-1,3-Dicarboxamide
N-{(2S,3S,5R)-6-{[(2S)-1-(Benzylamino)-3-methyl-1-oxo-2-butanyl]amino}-1-[(3,5-difluorbenzyl)oxy]-3-hydroxy-5-methyl-6-oxo-2-hexanyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]isophthalam id [German] [ACD/IUPAC Name]
N-{(2S,3S,5R)-6-{[(2S)-1-(Benzylamino)-3-méthyl-1-oxo-2-butanyl]amino}-1-[(3,5-difluorobenzyl)oxy]-3-hydroxy-5-méthyl-6-oxo-2-hexanyl}-5-[méthyl(méthylsulfonyl)amino]-N'-[(1R)-1-phényléthyl]isophtalam ide [French] [ACD/IUPAC Name]
N-{(2S,3S,5R)-6-{[(2S)-1-(Benzylamino)-3-methyl-1-oxo-2-butanyl]amino}-1-[(3,5-difluorobenzyl)oxy]-3-hydroxy-5-methyl-6-oxo-2-hexanyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]isophthala mide [ACD/IUPAC Name]

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

929 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.586
Molar Refractivity: 224.6±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 4
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1724.24
ACD/KOC (pH 5.5): 7212.35
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1724.24
ACD/KOC (pH 7.4): 7212.34
Polar Surface Area: 192 Å2
Polarizability: 89.0±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 669.1±3.0 cm3

Click to predict properties on the Chemicalize site






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