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]-4,4,4-trifluorobutanamide | C27H39F3N4O5

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]-4,4,4-trifluorobutanamide

  • Molecular FormulaC27H39F3N4O5
  • Average mass556.618 Da
  • Monoisotopic mass556.287231 Da
  • ChemSpider ID26395317

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Butanamide, 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]-4,4,4-trifluoro- [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]-4,4,4-trifluorobutanamide
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}-4,4,4-trifluorbutanamid [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}-4,4,4-trifluorobutanamide [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}-4,4,4-trifluorobutanamide [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: 762.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.5±3.0 kJ/mol
Flash Point: 414.8±32.9 °C
Index of Refraction: 1.555
Molar Refractivity: 138.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.12
ACD/KOC (pH 5.5): 668.63
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.12
ACD/KOC (pH 7.4): 668.64
Polar Surface Area: 111 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 432.9±5.0 cm3

Click to predict properties on the Chemicalize site


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