ChemSpider 2D Image | (3S)-N-{(2S)-1-Amino-5-[(diaminomethylene)amino]-1-oxo-2-pentanyl}-2-(2,6-dimethyl-L-tyrosyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide | C27H37N7O4

(3S)-N-{(2S)-1-Amino-5-[(diaminomethylene)amino]-1-oxo-2-pentanyl}-2-(2,6-dimethyl-L-tyrosyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

  • Molecular FormulaC27H37N7O4
  • Average mass523.627 Da
  • Monoisotopic mass523.290710 Da
  • ChemSpider ID9366745

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S)-N-{(2S)-1-Amino-5-[(diaminomethylen)amino]-1-oxo-2-pentanyl}-2-(2,6-dimethyl-L-tyrosyl)-1,2,3,4-tetrahydro-3-isochinolincarboxamid [German] [ACD/IUPAC Name]
(3S)-N-{(2S)-1-Amino-5-[(diaminométhylène)amino]-1-oxo-2-pentanyl}-2-(2,6-diméthyl-L-tyrosyl)-1,2,3,4-tétrahydro-3-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
(3S)-N-{(2S)-1-Amino-5-[(diaminomethylene)amino]-1-oxo-2-pentanyl}-2-(2,6-dimethyl-L-tyrosyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide [ACD/IUPAC Name]
3-Isoquinolinecarboxamide, N-[(1S)-1-(aminocarbonyl)-4-[(diaminomethylene)amino]butyl]-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropyl]-1,2,3,4-tetrahydro-, (3S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 140.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 10
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 1.52
ACD/LogD (pH 5.5): -3.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 203 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 375.7±7.0 cm3

Click to predict properties on the Chemicalize site


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