ChemSpider 2D Image | (3S)-N-[2-(Benzylamino)-2-oxoethyl]-2-(2,6-dimethyl-L-tyrosyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide | C30H34N4O4

(3S)-N-[2-(Benzylamino)-2-oxoethyl]-2-(2,6-dimethyl-L-tyrosyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

  • Molecular FormulaC30H34N4O4
  • Average mass514.615 Da
  • Monoisotopic mass514.257996 Da
  • ChemSpider ID9039470

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S)-N-[2-(Benzylamino)-2-oxoethyl]-2-(2,6-dimethyl-L-tyrosyl)-1,2,3,4-tetrahydro-3-isochinolincarboxamid [German] [ACD/IUPAC Name]
(3S)-N-[2-(Benzylamino)-2-oxoéthyl]-2-(2,6-diméthyl-L-tyrosyl)-1,2,3,4-tétrahydro-3-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
(3S)-N-[2-(Benzylamino)-2-oxoethyl]-2-(2,6-dimethyl-L-tyrosyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide [ACD/IUPAC Name]
3-Isoquinolinecarboxamide, 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropyl]-1,2,3,4-tetrahydro-N-[2-oxo-2-[(phenylmethyl)amino]ethyl]-, (3S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL458631/
UFP-505

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

Density: 1.3±0.1 g/cm3
Boiling Point: 877.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.9±3.0 kJ/mol
Flash Point: 484.5±34.3 °C
Index of Refraction: 1.627
Molar Refractivity: 145.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.15
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 18.27
ACD/KOC (pH 7.4): 200.04
Polar Surface Area: 125 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 410.5±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement