ChemSpider 2D Image | Benzyl [(2S)-1-(benzylamino)-6-({[(3S)-2-(2,6-dimethyl-L-tyrosyl)-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}amino)-1-oxo-2-hexanyl]carbamate | C42H49N5O6

Benzyl [(2S)-1-(benzylamino)-6-({[(3S)-2-(2,6-dimethyl-L-tyrosyl)-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}amino)-1-oxo-2-hexanyl]carbamate

  • Molecular FormulaC42H49N5O6
  • Average mass719.868 Da
  • Monoisotopic mass719.368286 Da
  • ChemSpider ID20570770

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(2S)-1-(Benzylamino)-6-({[(3S)-2-(2,6-diméthyl-L-tyrosyl)-1,2,3,4-tétrahydro-3-isoquinoléinyl]carbonyl}amino)-1-oxo-2-hexanyl]carbamate de benzyle [French] [ACD/IUPAC Name]
Benzyl [(2S)-1-(benzylamino)-6-({[(3S)-2-(2,6-dimethyl-L-tyrosyl)-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}amino)-1-oxo-2-hexanyl]carbamate [ACD/IUPAC Name]
benzyl [(2S)-1-(benzylamino)-6-({[(3S)-2-(2,6-dimethyl-L-tyrosyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl}amino)-1-oxohexan-2-yl]carbamate
Benzyl-[(2S)-1-(benzylamino)-6-({[(3S)-2-(2,6-dimethyl-L-tyrosyl)-1,2,3,4-tetrahydro-3-isochinolinyl]carbonyl}amino)-1-oxo-2-hexanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-5-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropyl]-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl]amino]-1-[[(phenylmethyl)amino]carbonyl]pentyl]-, phenylmethy l ester [ACD/Index Name]
carbamic acid, N-[(1S)-5-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropyl]-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl]amino]-1-[[(phenylmethyl)amino]carbonyl]pentyl]-, phenylmethyl ester
benzyl (S)-6-((S)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamido)-1-(benzylamino)-1-oxohexan-2-ylcarbamate
CHEMBL232812

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1023.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.6±3.0 kJ/mol
Flash Point: 572.5±34.3 °C
Index of Refraction: 1.614
Molar Refractivity: 203.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 4
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 25.06
ACD/KOC (pH 5.5): 83.43
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1204.91
ACD/KOC (pH 7.4): 4011.29
Polar Surface Area: 163 Å2
Polarizability: 80.5±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 583.0±3.0 cm3

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