ChemSpider 2D Image | N-{(2S,3S)-2-{[(4-Biphenylylmethyl)(methyl)amino]methyl}-5-[(2R)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-10-yl}-1-methyl-1H-imidazole-4-sulfonamide | C33H39N5O5S

N-{(2S,3S)-2-{[(4-Biphenylylmethyl)(methyl)amino]methyl}-5-[(2R)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-10-yl}-1-methyl-1H-imidazole-4-sulfonamide

  • Molecular FormulaC33H39N5O5S
  • Average mass617.758 Da
  • Monoisotopic mass617.267212 Da
  • ChemSpider ID26391667

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1H-Imidazole-4-sulfonamide, N-[(2S,3S)-2-[[([1,1'-biphenyl]-4-ylmethyl)methylamino]methyl]-3,4,5,6-tetrahydro-5-[(1R)-2-hydroxy-1-methylethyl]-3-methyl-6-oxo-2H-1,5-benzoxazocin-10-yl]-1-methyl- [ACD/Index Name]
N-{(2S,3S)-2-{[(4-Biphenylylmethyl)(methyl)amino]methyl}-5-[(2R)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-10-yl}-1-methyl-1H-imidazol-4-sulfonamid [German] [ACD/IUPAC Name]
N-{(2S,3S)-2-{[(4-Biphenylylmethyl)(methyl)amino]methyl}-5-[(2R)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-10-yl}-1-methyl-1H-imidazole-4-sulfonamide [ACD/IUPAC Name]
N-{(2S,3S)-2-{[(4-Biphénylylméthyl)(méthyl)amino]méthyl}-5-[(2R)-1-hydroxy-2-propanyl]-3-méthyl-6-oxo-3,4,5,6-tétrahydro-2H-1,5-benzoxazocin-10-yl}-1-méthyl-1H-imidazole-4-sulfonamide [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: 823.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.4±3.0 kJ/mol
Flash Point: 451.7±37.1 °C
Index of Refraction: 1.636
Molar Refractivity: 172.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 5.87
ACD/KOC (pH 5.5): 33.45
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 29.79
ACD/KOC (pH 7.4): 169.82
Polar Surface Area: 125 Å2
Polarizability: 68.2±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 479.8±7.0 cm3

Click to predict properties on the Chemicalize site


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