ChemSpider 2D Image | N-{[(3S)-2-(L-Tyrosyl)-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}-D-phenylalanyl-L-phenylalanine | C37H38N4O6

N-{[(3S)-2-(L-Tyrosyl)-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}-D-phenylalanyl-L-phenylalanine

  • Molecular FormulaC37H38N4O6
  • Average mass634.721 Da
  • Monoisotopic mass634.279114 Da
  • ChemSpider ID8707498

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

L-Phenylalanine, N-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl]-D-phenylalanyl- [ACD/Index Name]
N-{[(3S)-2-(L-Tyrosyl)-1,2,3,4-tetrahydro-3-isochinolinyl]carbonyl}-D-phenylalanyl-L-phenylalanin [German] [ACD/IUPAC Name]
N-{[(3S)-2-(L-Tyrosyl)-1,2,3,4-tétrahydro-3-isoquinoléinyl]carbonyl}-D-phénylalanyl-L-phénylalanine [French] [ACD/IUPAC Name]
N-{[(3S)-2-(L-Tyrosyl)-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}-D-phenylalanyl-L-phenylalanine [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 994.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 151.9±3.0 kJ/mol
Flash Point: 555.1±34.3 °C
Index of Refraction: 1.647
Molar Refractivity: 175.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 4
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 7.11
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.86
Polar Surface Area: 162 Å2
Polarizability: 69.7±0.5 10-24cm3
Surface Tension: 64.8±3.0 dyne/cm
Molar Volume: 483.6±3.0 cm3

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