ChemSpider 2D Image | N-{(3S)-5-(4-Aminobenzoyl)-1-[(2-methoxy-1-naphthyl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl}-N~2~-methyl-L-alaninamide | C32H33N5O4

N-{(3S)-5-(4-Aminobenzoyl)-1-[(2-methoxy-1-naphthyl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl}-N2-methyl-L-alaninamide

  • Molecular FormulaC32H33N5O4
  • Average mass551.635 Da
  • Monoisotopic mass551.253235 Da
  • ChemSpider ID30842443
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

N-{(3S)-5-(4-Aminobenzoyl)-1-[(2-methoxy-1-naphthyl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl}-N2-methyl-L-alaninamid [German] [ACD/IUPAC Name]
N-{(3S)-5-(4-Aminobenzoyl)-1-[(2-methoxy-1-naphthyl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl}-N2-methyl-L-alaninamide [ACD/IUPAC Name]
N-{(3S)-5-(4-Aminobenzoyl)-1-[(2-méthoxy-1-naphtyl)méthyl]-2-oxo-2,3,4,5-tétrahydro-1H-1,5-benzodiazépin-3-yl}-N2-méthyl-L-alaninamide [French] [ACD/IUPAC Name]
N-{(3s)-5-(4-Aminobenzoyl)-1-[(2-Methoxynaphthalen-1-Yl)methyl]-2-Oxo-2,3,4,5-Tetrahydro-1h-1,5-Benzodiazepin-3-Yl}-N2-Methyl-L-Alaninamide
Propanamide, N-[(3S)-5-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-[(2-methoxy-1-naphthalenyl)methyl]-2-oxo-1H-1,5-benzodiazepin-3-yl]-2-(methylamino)-, (2S)- [ACD/Index Name]
10.1021/jm400732v
1RH

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

Density: 1.3±0.1 g/cm3
Boiling Point: 872.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 126.9±3.0 kJ/mol
Flash Point: 481.7±34.3 °C
Index of Refraction: 1.694
Molar Refractivity: 158.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.04
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 25.33
ACD/KOC (pH 7.4): 269.23
Polar Surface Area: 117 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 69.2±5.0 dyne/cm
Molar Volume: 413.6±5.0 cm3

Click to predict properties on the Chemicalize site






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