ChemSpider 2D Image | 2-(2,6-Dimethyl-L-tyrosyl)-N-[6-(L-phenylalanylamino)hexyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide | C36H47N5O4

2-(2,6-Dimethyl-L-tyrosyl)-N-[6-(L-phenylalanylamino)hexyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

  • Molecular FormulaC36H47N5O4
  • Average mass613.789 Da
  • Monoisotopic mass613.362793 Da
  • ChemSpider ID23264085

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

2-(2,6-Dimethyl-L-tyrosyl)-N-[6-(L-phenylalanylamino)hexyl]-1,2,3,4-tetrahydro-3-isochinolincarboxamid [German] [ACD/IUPAC Name]
2-(2,6-Diméthyl-L-tyrosyl)-N-[6-(L-phénylalanylamino)hexyl]-1,2,3,4-tétrahydro-3-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(2,6-Dimethyl-L-tyrosyl)-N-[6-(L-phenylalanylamino)hexyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide [ACD/IUPAC Name]
2-(2,6-dimethyl-L-tyrosyl)-N-[6-(L-phenylalanylamino)hexyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
3-Isoquinolinecarboxamide, 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropyl]-N-[6-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]hexyl]-1,2,3,4-tetrahydro- [ACD/Index Name]
CHEMBL198909
H-Dmt-Tic-NH-(CH2)6-NH-Phe-H

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

Density: 1.2±0.1 g/cm3
Boiling Point: 928.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.7±3.0 kJ/mol
Flash Point: 515.5±34.3 °C
Index of Refraction: 1.605
Molar Refractivity: 176.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 98.47
ACD/KOC (pH 7.4): 633.68
Polar Surface Area: 151 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 513.6±3.0 cm3

Click to predict properties on the Chemicalize site


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