ChemSpider 2D Image | (3S,6S,7S,9aS)-6-{[(2S)-2-Aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide | C28H36N4O4

(3S,6S,7S,9aS)-6-{[(2S)-2-Aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide

  • Molecular FormulaC28H36N4O4
  • Average mass492.610 Da
  • Monoisotopic mass492.273651 Da
  • ChemSpider ID24638010
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3S,6S,7S,9aS)-6-{[(2S)-2-Aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepin-3-carboxamid [German] [ACD/IUPAC Name]
(3S,6S,7S,9aS)-6-{[(2S)-2-Aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide [ACD/IUPAC Name]
(3S,6S,7S,9aS)-6-{[(2S)-2-Aminobutanoyl]amino}-N-(diphénylméthyl)-7-(hydroxyméthyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azépine-3-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrrolo[1,2-a]azepine-3-carboxamide, 6-[[(2S)-2-amino-1-oxobutyl]amino]-N-(diphenylmethyl)octahydro-7-(hydroxymethyl)-5-oxo-, (3S,6S,7S,9aS)- [ACD/Index Name]
Smac005
X22

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

Density: 1.3±0.1 g/cm3
Boiling Point: 807.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.1±3.0 kJ/mol
Flash Point: 442.2±34.3 °C
Index of Refraction: 1.627
Molar Refractivity: 138.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.91
ACD/LogD (pH 5.5): -0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 1.69
ACD/KOC (pH 7.4): 36.20
Polar Surface Area: 125 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 389.3±5.0 cm3

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