ChemSpider 2D Image | 6-[(2R)-2-Butanyl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1S)-1-(2,6-dimethyl-3-pyridinyl)-2-(4-morpholinyl)-2-oxoethyl]-2,5-piperazinedione | C30H38N4O4

6-[(2R)-2-Butanyl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1S)-1-(2,6-dimethyl-3-pyridinyl)-2-(4-morpholinyl)-2-oxoethyl]-2,5-piperazinedione

  • Molecular FormulaC30H38N4O4
  • Average mass518.647 Da
  • Monoisotopic mass518.289307 Da
  • ChemSpider ID68025257

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

2,5-Piperazinedione, 3-(2,3-dihydro-1H-inden-2-yl)-1-[(1S)-1-(2,6-dimethyl-3-pyridinyl)-2-(4-morpholinyl)-2-oxoethyl]-6-[(1R)-1-methylpropyl]- [ACD/Index Name]
6-[(2R)-2-Butanyl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1S)-1-(2,6-dimethyl-3-pyridinyl)-2-(4-morpholinyl)-2-oxoethyl]-2,5-piperazindion [German] [ACD/IUPAC Name]
6-[(2R)-2-Butanyl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1S)-1-(2,6-dimethyl-3-pyridinyl)-2-(4-morpholinyl)-2-oxoethyl]-2,5-piperazinedione [ACD/IUPAC Name]
6-[(2R)-2-Butanyl]-3-(2,3-dihydro-1H-indén-2-yl)-1-[(1S)-1-(2,6-diméthyl-3-pyridinyl)-2-(4-morpholinyl)-2-oxoéthyl]-2,5-pipérazinedione [French] [ACD/IUPAC Name]
Epelsiban [INN] [USAN] [Wiki]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 790.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.0±3.0 kJ/mol
Flash Point: 431.9±32.9 °C
Index of Refraction: 1.588
Molar Refractivity: 143.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 130.60
ACD/KOC (pH 5.5): 1033.36
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 182.52
ACD/KOC (pH 7.4): 1444.19
Polar Surface Area: 92 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 426.9±3.0 cm3

Click to predict properties on the Chemicalize site


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