ChemSpider 2D Image | N'-(2-aminophenyl)-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide | C43H53N5O5

N'-(2-aminophenyl)-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide

  • Molecular FormulaC43H53N5O5
  • Average mass719.911 Da
  • Monoisotopic mass719.404663 Da
  • ChemSpider ID28655908

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Heptanediamide, N1-(2-aminophenyl)-N7-[(2R,3S)-2-[[([1,1'-biphenyl]-4-ylmethyl)methylamino]methyl]-2,3,4,5,6,7-hexahydro-5-[(1R)-2-hydroxy-1-methylethyl]-3-methyl-6-oxo-1,5-benzoxazonin-9-yl]- [ACD/Index Name]
N'-(2-aminophenyl)-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide
N-(2-Aminophenyl)-N'-{(2R,3S)-2-{[(4-biphenylylmethyl)(methyl)amino]methyl}-5-[(2R)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-2,3,4,5,6,7-hexahydro-1,5-benzoxazonin-9-yl}heptandiamid [German] [ACD/IUPAC Name]
N-(2-Aminophenyl)-N'-{(2R,3S)-2-{[(4-biphenylylmethyl)(methyl)amino]methyl}-5-[(2R)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-2,3,4,5,6,7-hexahydro-1,5-benzoxazonin-9-yl}heptanediamide [ACD/IUPAC Name]
N-(2-Aminophényl)-N'-{(2R,3S)-2-{[(4-biphénylylméthyl)(méthyl)amino]méthyl}-5-[(2R)-1-hydroxy-2-propanyl]-3-méthyl-6-oxo-2,3,4,5,6,7-hexahydro-1,5-benzoxazonin-9-yl}heptanediamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 946.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.2±3.0 kJ/mol
Flash Point: 525.9±34.3 °C
Index of Refraction: 1.615
Molar Refractivity: 210.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 45.26
ACD/KOC (pH 5.5): 133.75
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2237.30
ACD/KOC (pH 7.4): 6611.45
Polar Surface Area: 137 Å2
Polarizability: 83.5±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 603.9±3.0 cm3

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