ChemSpider 2D Image | BACE-1 Inhibitor | C31H38N4O5S

BACE-1 Inhibitor

  • Molecular FormulaC31H38N4O5S
  • Average mass578.722 Da
  • Monoisotopic mass578.256287 Da
  • ChemSpider ID4449891

  • 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)-3-(cyclopropylamino)-2-hydroxy-1-(phenylmethyl)propyl]-5-[methyl(methylsulfonyl)amino]-N3-[(1R)-1-phenylethyl]- [ACD/Index Name]
797035-11-1 [RN]
BACE-1 Inhibitor
β-Secretase Inhibitor IV
N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE
N-[(2S,3R)-4-(Cyclopropylamino)-3-hydroxy-1-phényl-2-butanyl]-5-[méthyl(méthylsulfonyl)amino]-N'-[(1R)-1-phényléthyl]isophtalamide [French] [ACD/IUPAC Name]
N-[(2S,3R)-4-(Cyclopropylamino)-3-hydroxy-1-phenyl-2-butanyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]isophthalamid [German] [ACD/IUPAC Name]
N-[(2S,3R)-4-(Cyclopropylamino)-3-hydroxy-1-phenyl-2-butanyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]isophthalamide [ACD/IUPAC Name]
??-Secretase Inhibitor IV
?-Secretase Inhibitor IV
More...

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: 1.642
Molar Refractivity: 159.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.66
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 7.47
ACD/KOC (pH 7.4): 77.79
Polar Surface Area: 136 Å2
Polarizability: 63.3±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 441.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement