ChemSpider 2D Image | N-[(1s,2r)-1-Benzyl-3-{[(1s)-2-(Cyclohexylamino)-1-Methyl-2-Oxoethyl]amino}-2-Hydroxypropyl]-3-(Pentylsulfonyl)benzamide | C31H45N3O5S

N-[(1s,2r)-1-Benzyl-3-{[(1s)-2-(Cyclohexylamino)-1-Methyl-2-Oxoethyl]amino}-2-Hydroxypropyl]-3-(Pentylsulfonyl)benzamide

  • Molecular FormulaC31H45N3O5S
  • Average mass571.771 Da
  • Monoisotopic mass571.307983 Da
  • ChemSpider ID24684673

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Benzamide, N-[(1S,2R)-3-[[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-3-(pentylsulfonyl)- [ACD/Index Name]
N-[(1s,2r)-1-Benzyl-3-{[(1s)-2-(Cyclohexylamino)-1-Methyl-2-Oxoethyl]amino}-2-Hydroxypropyl]-3-(Pentylsulfonyl)benzamide
N-[(2S,3R)-4-{[(2S)-1-(Cyclohexylamino)-1-oxo-2-propanyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-3-(pentylsulfonyl)benzamid [German] [ACD/IUPAC Name]
N-[(2S,3R)-4-{[(2S)-1-(Cyclohexylamino)-1-oxo-2-propanyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-3-(pentylsulfonyl)benzamide [ACD/IUPAC Name]
N-[(2S,3R)-4-{[(2S)-1-(Cyclohexylamino)-1-oxo-2-propanyl]amino}-3-hydroxy-1-phényl-2-butanyl]-3-(pentylsulfonyl)benzamide [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL402305/
VG3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 852.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.8±3.0 kJ/mol
Flash Point: 469.4±34.3 °C
Index of Refraction: 1.584
Molar Refractivity: 158.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 154.43
ACD/KOC (pH 5.5): 782.20
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 831.85
ACD/KOC (pH 7.4): 4213.46
Polar Surface Area: 133 Å2
Polarizability: 63.0±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 474.3±5.0 cm3

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