ChemSpider 2D Image | 3-Amino-3-methyl-N-{(3R)-1-[(2'-{[(methylcarbamoyl)amino]methyl}-4-biphenylyl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl}butanamide | C31H37N5O3

3-Amino-3-methyl-N-{(3R)-1-[(2'-{[(methylcarbamoyl)amino]methyl}-4-biphenylyl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl}butanamide

  • Molecular FormulaC31H37N5O3
  • Average mass527.657 Da
  • Monoisotopic mass527.289612 Da
  • ChemSpider ID8920035

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-Amino-3-methyl-N-{(3R)-1-[(2'-{[(methylcarbamoyl)amino]methyl}-4-biphenylyl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl}butanamid [German] [ACD/IUPAC Name]
3-Amino-3-methyl-N-{(3R)-1-[(2'-{[(methylcarbamoyl)amino]methyl}-4-biphenylyl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl}butanamide [ACD/IUPAC Name]
3-Amino-3-méthyl-N-{(3R)-1-[(2'-{[(méthylcarbamoyl)amino]méthyl}-4-biphénylyl)méthyl]-2-oxo-2,3,4,5-tétrahydro-1H-1-benzazépin-3-yl}butanamide [French] [ACD/IUPAC Name]
Butanamide, 3-amino-3-methyl-N-[(3R)-2,3,4,5-tetrahydro-1-[[2'-[[[(methylamino)carbonyl]amino]methyl][1,1'-biphenyl]-4-yl]methyl]-2-oxo-1H-1-benzazepin-3-yl]- [ACD/Index Name]
3-Amino-3-methyl-N-((R)-1-{2'-[(3-methyl-ureido)-methyl]-biphenyl-4-ylmethyl}-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)-butyramide
3-Amino-3-methyl-N-(1-{2'-[(3-methyl-ureido)-methyl]-biphenyl-4-ylmethyl}-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)-butyramide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL291200/
L-739943

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

Density: 1.2±0.1 g/cm3
Boiling Point: 881.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 128.1±3.0 kJ/mol
Flash Point: 487.0±34.3 °C
Index of Refraction: 1.641
Molar Refractivity: 153.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.86
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.19
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 4.18
ACD/KOC (pH 7.4): 41.75
Polar Surface Area: 117 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 61.5±5.0 dyne/cm
Molar Volume: 424.3±5.0 cm3

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