ChemSpider 2D Image | 2-Methyl-2-propanyl {1-[3-{[(2S)-6-amino-1-(benzylamino)-1-oxo-2-hexanyl]carbamoyl}-3,4-dihydro-2(1H)-isoquinolinyl]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxo-2-propanyl}carbamate | C39H51N5O6

2-Methyl-2-propanyl {1-[3-{[(2S)-6-amino-1-(benzylamino)-1-oxo-2-hexanyl]carbamoyl}-3,4-dihydro-2(1H)-isoquinolinyl]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxo-2-propanyl}carbamate

  • Molecular FormulaC39H51N5O6
  • Average mass685.852 Da
  • Monoisotopic mass685.383911 Da
  • ChemSpider ID17241623

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

{1-[3-{[(2S)-6-Amino-1-(benzylamino)-1-oxo-2-hexanyl]carbamoyl}-3,4-dihydro-2(1H)-isoquinoléinyl]-3-(4-hydroxy-2,6-diméthylphényl)-1-oxo-2-propanyl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {1-[3-{[(2S)-6-amino-1-(benzylamino)-1-oxo-2-hexanyl]carbamoyl}-3,4-dihydro-2(1H)-isoquinolinyl]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxo-2-propanyl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{1-[3-{[(2S)-6-amino-1-(benzylamino)-1-oxo-2-hexanyl]carbamoyl}-3,4-dihydro-2(1H)-isochinolinyl]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxo-2-propanyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-[3-[[[(1S)-5-amino-1-[[(phenylmethyl)amino]carbonyl]pentyl]amino]carbonyl]-3,4-dihydro-2(1H)-isoquinolinyl]-1-[(4-hydroxy-2,6-dimethylphenyl)methyl]-2-oxoethyl]-, 1,1-dimethylethyl ester [ACD/Index 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: 972.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.6±3.0 kJ/mol
Flash Point: 542.0±34.3 °C
Index of Refraction: 1.588
Molar Refractivity: 192.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 4.90
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 2.40
ACD/KOC (pH 7.4): 10.73
Polar Surface Area: 163 Å2
Polarizability: 76.3±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 571.8±3.0 cm3

Click to predict properties on the Chemicalize site


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