ChemSpider 2D Image | (3S,8aR)-2-[(2S)-2-Cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide | C30H45N5O4

(3S,8aR)-2-[(2S)-2-Cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide

  • Molecular FormulaC30H45N5O4
  • Average mass539.709 Da
  • Monoisotopic mass539.347168 Da
  • ChemSpider ID31133589

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,8aR)-2-[(2S)-2-Cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazin-3-carboxamid [German] [ACD/IUPAC Name]
(3S,8aR)-2-[(2S)-2-Cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide [ACD/IUPAC Name]
(3S,8aR)-2-[(2S)-2-Cyclohexyl-2-{[(2S)-2-(méthylamino)butanoyl]amino}acétyl]-N-[(4R)-3,4-dihydro-2H-chromén-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide [French] [ACD/IUPAC Name]
Pyrrolo[1,2-a]pyrazine-3-carboxamide, 2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)-1-oxobutyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-1-benzopyran-4-yl]octahydro-, (3S,8aR)- [ACD/Index Name]
2DX

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

Density: 1.2±0.1 g/cm3
Boiling Point: 782.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.9±3.0 kJ/mol
Flash Point: 427.3±32.9 °C
Index of Refraction: 1.599
Molar Refractivity: 150.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.91
ACD/LogD (pH 5.5): -0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 7.63
ACD/KOC (pH 7.4): 61.63
Polar Surface Area: 103 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 440.5±5.0 cm3

Click to predict properties on the Chemicalize site


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