ChemSpider 2D Image | (3s,8ar)-N-((R)-Chroman-4-Yl)-2-((S)-2-Cyclohexyl-2-((S)-2-(Methylamino)propanamido)acetyl)octahydropyrrolo[1,2-A]pyrazine-3-Carboxamide | C29H43N5O4

(3s,8ar)-N-((R)-Chroman-4-Yl)-2-((S)-2-Cyclohexyl-2-((S)-2-(Methylamino)propanamido)acetyl)octahydropyrrolo[1,2-A]pyrazine-3-Carboxamide

  • Molecular FormulaC29H43N5O4
  • Average mass525.683 Da
  • Monoisotopic mass525.331482 Da
  • ChemSpider ID29399687

  • 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-[(N-methyl-L-alanyl)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-[(N-methyl-L-alanyl)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-[(N-méthyl-L-alanyl)amino]acétyl}-N-[(4R)-3,4-dihydro-2H-chromén-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide [French] [ACD/IUPAC Name]
(3s,8ar)-N-((R)-Chroman-4-Yl)-2-((S)-2-Cyclohexyl-2-((S)-2-(Methylamino)propanamido)acetyl)octahydropyrrolo[1,2-A]pyrazine-3-Carboxamide
Pyrrolo[1,2-a]pyrazine-3-carboxamide, 2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)-1-oxopropyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-1-benzopyran-4-yl]octahydro-, (3S,8aR)- [ACD/Index Name]
1YH

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

Density: 1.2±0.1 g/cm3
Boiling Point: 777.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.1±3.0 kJ/mol
Flash Point: 423.9±32.9 °C
Index of Refraction: 1.603
Molar Refractivity: 145.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.38
ACD/LogD (pH 5.5): -1.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 4.42
ACD/KOC (pH 7.4): 44.03
Polar Surface Area: 103 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 57.1±5.0 dyne/cm
Molar Volume: 424.4±5.0 cm3

Click to predict properties on the Chemicalize site


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