ChemSpider 2D Image | 1-{(2S,3S)-2-{[(4-Biphenylylmethyl)(methyl)amino]methyl}-5-[(2S)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-2,3,4,5,6,7-hexahydro-1,5-benzoxazonin-9-yl}-3-cyclohexylurea | C37H48N4O4

1-{(2S,3S)-2-{[(4-Biphenylylmethyl)(methyl)amino]methyl}-5-[(2S)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-2,3,4,5,6,7-hexahydro-1,5-benzoxazonin-9-yl}-3-cyclohexylurea

  • Molecular FormulaC37H48N4O4
  • Average mass612.801 Da
  • Monoisotopic mass612.367554 Da
  • ChemSpider ID29405314

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-{(2S,3S)-2-{[(4-Biphenylylmethyl)(methyl)amino]methyl}-5-[(2S)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-2,3,4,5,6,7-hexahydro-1,5-benzoxazonin-9-yl}-3-cyclohexylharnstoff [German] [ACD/IUPAC Name]
1-{(2S,3S)-2-{[(4-Biphenylylmethyl)(methyl)amino]methyl}-5-[(2S)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-2,3,4,5,6,7-hexahydro-1,5-benzoxazonin-9-yl}-3-cyclohexylurea [ACD/IUPAC Name]
1-{(2S,3S)-2-{[(4-Biphénylylméthyl)(méthyl)amino]méthyl}-5-[(2S)-1-hydroxy-2-propanyl]-3-méthyl-6-oxo-2,3,4,5,6,7-hexahydro-1,5-benzoxazonin-9-yl}-3-cyclohexylurée [French] [ACD/IUPAC Name]
1-cyclohexyl-3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
Urea, N-[(2S,3S)-2-[[([1,1'-biphenyl]-4-ylmethyl)methylamino]methyl]-2,3,4,5,6,7-hexahydro-5-[(1S)-2-hydroxy-1-methylethyl]-3-methyl-6-oxo-1,5-benzoxazonin-9-yl]-N'-cyclohexyl- [ACD/Index 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: 761.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.4±3.0 kJ/mol
Flash Point: 414.6±32.9 °C
Index of Refraction: 1.625
Molar Refractivity: 178.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 144.36
ACD/KOC (pH 5.5): 316.15
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 6474.10
ACD/KOC (pH 7.4): 14177.82
Polar Surface Area: 94 Å2
Polarizability: 70.8±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 504.9±5.0 cm3

Click to predict properties on the Chemicalize site


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