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Search term: YSCQCTGAZBLHQU (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 3-(1,3-Benzodioxol-5-yl)-1-({(2S,3S)-5-[(2R)-1-hydroxy-2-propanyl]-8-[(isopropylcarbamoyl)amino]-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-2-yl}methyl)-1-methylurea | C28H37N5O7

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

  • Molecular FormulaC28H37N5O7
  • Average mass555.623 Da
  • Monoisotopic mass555.269287 Da
  • ChemSpider ID26341705

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3-(1,3-Benzodioxol-5-yl)-1-({(2S,3S)-5-[(2R)-1-hydroxy-2-propanyl]-8-[(isopropylcarbamoyl)amino]-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-2-yl}methyl)-1-methylharnstoff [German] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-1-({(2S,3S)-5-[(2R)-1-hydroxy-2-propanyl]-8-[(isopropylcarbamoyl)amino]-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-2-yl}methyl)-1-methylurea [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-1-({(2S,3S)-5-[(2R)-1-hydroxy-2-propanyl]-8-[(isopropylcarbamoyl)amino]-3-méthyl-6-oxo-3,4,5,6-tétrahydro-2H-1,5-benzoxazocin-2-yl}méthyl)-1-méthylurée [French] [ACD/IUPAC Name]
Urea, N'-1,3-benzodioxol-5-yl-N-methyl-N-[[(2S,3S)-3,4,5,6-tetrahydro-5-[(1R)-2-hydroxy-1-methylethyl]-3-methyl-8-[[[(1-methylethyl)amino]carbonyl]amino]-6-oxo-2H-1,5-benzoxazocin-2-yl]methyl]- [ACD/Index 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: 762.7±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: 415.0±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: 1.67
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.38
ACD/KOC (pH 5.5): 257.37
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.38
ACD/KOC (pH 7.4): 257.38
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

Click to predict properties on the Chemicalize site


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