ChemSpider 2D Image | (1R,3S)-N-{(2S,3S)-3-Hydroxy-4-[(3-isopropylbenzyl)amino]-1-phenyl-2-butanyl}-3-{2-[methyl(propionyl)amino]-2-propanyl}cyclohexanecarboxamide | C34H51N3O3

(1R,3S)-N-{(2S,3S)-3-Hydroxy-4-[(3-isopropylbenzyl)amino]-1-phenyl-2-butanyl}-3-{2-[methyl(propionyl)amino]-2-propanyl}cyclohexanecarboxamide

  • Molecular FormulaC34H51N3O3
  • Average mass549.787 Da
  • Monoisotopic mass549.393066 Da
  • ChemSpider ID24684627

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,3S)-N-{(2S,3S)-3-Hydroxy-4-[(3-isopropylbenzyl)amino]-1-phenyl-2-butanyl}-3-{2-[methyl(propionyl)amino]-2-propanyl}cyclohexancarboxamid [German] [ACD/IUPAC Name]
(1R,3S)-N-{(2S,3S)-3-Hydroxy-4-[(3-isopropylbenzyl)amino]-1-phenyl-2-butanyl}-3-{2-[methyl(propionyl)amino]-2-propanyl}cyclohexanecarboxamide [ACD/IUPAC Name]
(1R,3S)-N-{(2S,3S)-3-Hydroxy-4-[(3-isopropylbenzyl)amino]-1-phényl-2-butanyl}-3-{2-[méthyl(propionyl)amino]-2-propanyl}cyclohexanecarboxamide [French] [ACD/IUPAC Name]
Cyclohexanecarboxamide, N-[(1S,2S)-2-hydroxy-3-[[[3-(1-methylethyl)phenyl]methyl]amino]-1-(phenylmethyl)propyl]-3-[1-methyl-1-[methyl(1-oxopropyl)amino]ethyl]-, (1R,3S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 730.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.9±3.0 kJ/mol
Flash Point: 395.6±32.9 °C
Index of Refraction: 1.551
Molar Refractivity: 163.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 35.40
ACD/KOC (pH 5.5): 72.94
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 1412.58
ACD/KOC (pH 7.4): 2910.57
Polar Surface Area: 82 Å2
Polarizability: 64.6±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 511.2±3.0 cm3

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