ChemSpider 2D Image | N-{(2S,3S)-2-{[(Cyclohexylcarbamoyl)(methyl)amino]methyl}-5-[(2R)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-8-yl}cyclopropanecarboxamide | C27H40N4O5

N-{(2S,3S)-2-{[(Cyclohexylcarbamoyl)(methyl)amino]methyl}-5-[(2R)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-8-yl}cyclopropanecarboxamide

  • Molecular FormulaC27H40N4O5
  • Average mass500.630 Da
  • Monoisotopic mass500.299866 Da
  • ChemSpider ID28659601

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Cyclopropanecarboxamide, N-[(2S,3S)-2-[[[(cyclohexylamino)carbonyl]methylamino]methyl]-3,4,5,6-tetrahydro-5-[(1R)-2-hydroxy-1-methylethyl]-3-methyl-6-oxo-2H-1,5-benzoxazocin-8-yl]- [ACD/Index Name]
N-{(2S,3S)-2-{[(Cyclohexylcarbamoyl)(methyl)amino]methyl}-5-[(2R)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-8-yl}cyclopropancarboxamid [German] [ACD/IUPAC Name]
N-{(2S,3S)-2-{[(Cyclohexylcarbamoyl)(methyl)amino]methyl}-5-[(2R)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-8-yl}cyclopropanecarboxamide [ACD/IUPAC Name]
N-{(2S,3S)-2-{[(Cyclohexylcarbamoyl)(méthyl)amino]méthyl}-5-[(2R)-1-hydroxy-2-propanyl]-3-méthyl-6-oxo-3,4,5,6-tétrahydro-2H-1,5-benzoxazocin-8-yl}cyclopropanecarboxamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 787.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.2±3.0 kJ/mol
Flash Point: 430.2±32.9 °C
Index of Refraction: 1.598
Molar Refractivity: 136.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.81
ACD/KOC (pH 5.5): 356.57
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.81
ACD/KOC (pH 7.4): 356.58
Polar Surface Area: 111 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 399.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement