ChemSpider 2D Image | (3S,10aS)-2-[(2S)-2-Cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-carboxamide | C34H45N5O4

(3S,10aS)-2-[(2S)-2-Cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-carboxamide

  • Molecular FormulaC34H45N5O4
  • Average mass587.752 Da
  • Monoisotopic mass587.347168 Da
  • ChemSpider ID31133590
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3S,10aS)-2-[(2S)-2-Cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indol-3-carboxamid [German] [ACD/IUPAC Name]
(3S,10aS)-2-[(2S)-2-Cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-carboxamide [ACD/IUPAC Name]
(3S,10aS)-2-[(2S)-2-Cyclohexyl-2-{[(2S)-2-(méthylamino)butanoyl]amino}acétyl]-N-[(4R)-3,4-dihydro-2H-chromén-4-yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-carboxamide [French] [ACD/IUPAC Name]
Pyrazino[1,2-a]indole-3-carboxamide, 2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)-1-oxobutyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-1-benzopyran-4-yl]-1,2,3,4,10,10a-hexahydro-, (3S,10aS)- [ACD/Index Name]
10.1016/j.bmc.2013.09.067
2DY

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 847.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 123.1±3.0 kJ/mol
Flash Point: 466.0±34.3 °C
Index of Refraction: 1.630
Molar Refractivity: 165.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 2.98
ACD/KOC (pH 5.5): 14.95
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 186.80
ACD/KOC (pH 7.4): 936.88
Polar Surface Area: 103 Å2
Polarizability: 65.7±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 466.0±5.0 cm3

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