ChemSpider 2D Image | 2-Methyl-2-propanyl [(2S)-1-[(3S)-3-{[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl}-3,4-dihydro-2(1H)-isoquinolinyl]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxo-2-propanyl]carbamate | C35H41N5O5

2-Methyl-2-propanyl [(2S)-1-[(3S)-3-{[(1R)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl}-3,4-dihydro-2(1H)-isoquinolinyl]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxo-2-propanyl]carbamate

  • Molecular FormulaC35H41N5O5
  • Average mass611.731 Da
  • Monoisotopic mass611.310791 Da
  • ChemSpider ID9247294
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

[(2S)-1-[(3S)-3-{[(1R)-1-(1H-Benzimidazol-2-yl)éthyl]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 [(2S)-1-[(3S)-3-{[(1R)-1-(1H-benzimidazol-2-yl)ethyl]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-[(2S)-1-[(3S)-3-{[(1R)-1-(1H-benzimidazol-2-yl)ethyl]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-[(1S)-2-[(3S)-3-[[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]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

Density: 1.3±0.1 g/cm3
Boiling Point: 924.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.0±3.0 kJ/mol
Flash Point: 512.9±34.3 °C
Index of Refraction: 1.629
Molar Refractivity: 172.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 2738.22
ACD/KOC (pH 5.5): 8583.88
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4702.43
ACD/KOC (pH 7.4): 14741.35
Polar Surface Area: 137 Å2
Polarizability: 68.4±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 485.7±3.0 cm3

Click to predict properties on the Chemicalize site






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