ChemSpider 2D Image | N-[(2R,3S)-5-[(2R)-1-Hydroxy-2-propanyl]-3-methyl-2-{[methyl(1-naphthylcarbamoyl)amino]methyl}-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-10-yl]isonicotinamide | C33H35N5O5

N-[(2R,3S)-5-[(2R)-1-Hydroxy-2-propanyl]-3-methyl-2-{[methyl(1-naphthylcarbamoyl)amino]methyl}-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-10-yl]isonicotinamide

  • Molecular FormulaC33H35N5O5
  • Average mass581.661 Da
  • Monoisotopic mass581.263794 Da
  • ChemSpider ID28653827

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

4-Pyridinecarboxamide, N-[(2R,3S)-3,4,5,6-tetrahydro-5-[(1R)-2-hydroxy-1-methylethyl]-3-methyl-2-[[methyl[(1-naphthalenylamino)carbonyl]amino]methyl]-6-oxo-2H-1,5-benzoxazocin-10-yl]- [ACD/Index Name]
N-[(2R,3S)-5-[(2R)-1-Hydroxy-2-propanyl]-3-methyl-2-{[methyl(1-naphthylcarbamoyl)amino]methyl}-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-10-yl]isonicotinamid [German] [ACD/IUPAC Name]
N-[(2R,3S)-5-[(2R)-1-Hydroxy-2-propanyl]-3-methyl-2-{[methyl(1-naphthylcarbamoyl)amino]methyl}-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-10-yl]isonicotinamide [ACD/IUPAC Name]
N-[(2R,3S)-5-[(2R)-1-Hydroxy-2-propanyl]-3-méthyl-2-{[méthyl(1-naphtylcarbamoyl)amino]méthyl}-6-oxo-3,4,5,6-tétrahydro-2H-1,5-benzoxazocin-10-yl]isonicotinamide [French] [ACD/IUPAC Name]
N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 788.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.3±3.0 kJ/mol
Flash Point: 430.5±32.9 °C
Index of Refraction: 1.661
Molar Refractivity: 165.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 95.90
ACD/KOC (pH 5.5): 911.67
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 96.17
ACD/KOC (pH 7.4): 914.23
Polar Surface Area: 124 Å2
Polarizability: 65.7±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 448.5±3.0 cm3

Click to predict properties on the Chemicalize site


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