ChemSpider 2D Image | N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide | C30H46N4O5

N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide

  • Molecular FormulaC30H46N4O5
  • Average mass542.710 Da
  • Monoisotopic mass542.346802 Da
  • ChemSpider ID26370389

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Cyclohexanecarboxamide, 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-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]cyclohexanecarboxamide
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}cyclohexancarboxamid [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}cyclohexanecarboxamide [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}cyclohexanecarboxamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 807.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.1±3.0 kJ/mol
Flash Point: 442.0±34.3 °C
Index of Refraction: 1.586
Molar Refractivity: 150.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 308.47
ACD/KOC (pH 5.5): 2105.63
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 308.48
ACD/KOC (pH 7.4): 2105.68
Polar Surface Area: 111 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 448.0±5.0 cm3

Click to predict properties on the Chemicalize site


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