ChemSpider 2D Image | N-[(2S)-4-Amino-1-({(2S,3R)-3-hydroxy-4-[(3S)-3-{[(2-methyl-2-propanyl)amino]methyl}octahydro-2(1H)-isoquinolinyl]-1-phenyl-2-butanyl}amino)-2-butanyl]-2-naphthamide | C39H57N5O2

N-[(2S)-4-Amino-1-({(2S,3R)-3-hydroxy-4-[(3S)-3-{[(2-methyl-2-propanyl)amino]methyl}octahydro-2(1H)-isoquinolinyl]-1-phenyl-2-butanyl}amino)-2-butanyl]-2-naphthamide

  • Molecular FormulaC39H57N5O2
  • Average mass627.902 Da
  • Monoisotopic mass627.451233 Da
  • ChemSpider ID76799675

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

2-Naphthalenecarboxamide, N-[(1S)-3-amino-1-[[[(1S,2R)-3-[(3S)-3-[[(1,1-dimethylethyl)amino]methyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]amino]methyl]propyl]- [ACD/Index Name]
N-[(2S)-4-Amino-1-({(2S,3R)-3-hydroxy-4-[(3S)-3-{[(2-methyl-2-propanyl)amino]methyl}octahydro-2(1H)-isochinolinyl]-1-phenyl-2-butanyl}amino)-2-butanyl]-2-naphthamid [German] [ACD/IUPAC Name]
N-[(2S)-4-Amino-1-({(2S,3R)-3-hydroxy-4-[(3S)-3-{[(2-méthyl-2-propanyl)amino]méthyl}octahydro-2(1H)-isoquinoléinyl]-1-phényl-2-butanyl}amino)-2-butanyl]-2-naphtamide [French] [ACD/IUPAC Name]
N-[(2S)-4-Amino-1-({(2S,3R)-3-hydroxy-4-[(3S)-3-{[(2-methyl-2-propanyl)amino]methyl}octahydro-2(1H)-isoquinolinyl]-1-phenyl-2-butanyl}amino)-2-butanyl]-2-naphthamide [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 807.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.1±3.0 kJ/mol
Flash Point: 442.1±34.3 °C
Index of Refraction: 1.582
Molar Refractivity: 191.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 6.84
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.54
Polar Surface Area: 103 Å2
Polarizability: 75.8±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 572.7±3.0 cm3

Click to predict properties on the Chemicalize site


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