ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-yl)-3-[(2S,3S)-5-[(2R)-1-hydroxy-2-propanyl]-2-{[(isopropylcarbamoyl)(methyl)amino]methyl}-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-8-yl]urea | C28H37N5O7

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

  • Molecular FormulaC28H37N5O7
  • Average mass555.623 Da
  • Monoisotopic mass555.269287 Da
  • ChemSpider ID26614659
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

1-(1,3-Benzodioxol-5-yl)-3-[(2S,3S)-5-[(2R)-1-hydroxy-2-propanyl]-2-{[(isopropylcarbamoyl)(methyl)amino]methyl}-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-8-yl]harnstoff [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-3-[(2S,3S)-5-[(2R)-1-hydroxy-2-propanyl]-2-{[(isopropylcarbamoyl)(methyl)amino]methyl}-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-8-yl]urea [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-yl)-3-[(2S,3S)-5-[(2R)-1-hydroxy-2-propanyl]-2-{[(isopropylcarbamoyl)(méthyl)amino]méthyl}-3-méthyl-6-oxo-3,4,5,6-tétrahydro-2H-1,5-benzoxazocin-8-yl]urée [French] [ACD/IUPAC Name]
Urea, N-1,3-benzodioxol-5-yl-N'-[(2S,3S)-3,4,5,6-tetrahydro-5-[(1R)-2-hydroxy-1-methylethyl]-3-methyl-2-[[methyl[[(1-methylethyl)amino]carbonyl]amino]methyl]-6-oxo-2H-1,5-benzoxazocin-8-yl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 711.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.3±3.0 kJ/mol
Flash Point: 384.4±32.9 °C
Index of Refraction: 1.610
Molar Refractivity: 148.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.84
ACD/KOC (pH 5.5): 346.70
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.84
ACD/KOC (pH 7.4): 346.71
Polar Surface Area: 142 Å2
Polarizability: 58.9±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 428.7±3.0 cm3

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