ChemSpider 2D Image | Butyl (2S,3S)-3-(cis-4-aminocyclohexyl)-3-({[2-(benzylsulfonyl)-4-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl]carbonyl}amino)-2-hydroxypropanoate | C28H38N4O7S

Butyl (2S,3S)-3-(cis-4-aminocyclohexyl)-3-({[2-(benzylsulfonyl)-4-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl]carbonyl}amino)-2-hydroxypropanoate

  • Molecular FormulaC28H38N4O7S
  • Average mass574.689 Da
  • Monoisotopic mass574.246094 Da
  • ChemSpider ID26354015

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,3S)-3-(cis-4-Aminocyclohexyl)-3-({[2-(benzylsulfonyl)-4-oxo-1,2,3,4-tétrahydropyrrolo[1,2-a]pyrazin-6-yl]carbonyl}amino)-2-hydroxypropanoate de butyle [French] [ACD/IUPAC Name]
Butyl (2S,3S)-3-(cis-4-aminocyclohexyl)-3-({[2-(benzylsulfonyl)-4-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl]carbonyl}amino)-2-hydroxypropanoate [ACD/IUPAC Name]
Butyl-(2S,3S)-3-(cis-4-aminocyclohexyl)-3-({[2-(benzylsulfonyl)-4-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl]carbonyl}amino)-2-hydroxypropanoat [German] [ACD/IUPAC Name]
Cyclohexanepropanoic acid, 4-amino-α-hydroxy-β-[[[1,2,3,4-tetrahydro-4-oxo-2-[(phenylmethyl)sulfonyl]pyrrolo[1,2-a]pyrazin-6-yl]carbonyl]amino]-, butyl ester, cis- [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: 1.652
Molar Refractivity: 148.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 2.49
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 169 Å2
Polarizability: 58.9±0.5 10-24cm3
Surface Tension: 59.0±7.0 dyne/cm
Molar Volume: 406.6±7.0 cm3

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