ChemSpider 2D Image | (3S,6S,7R,9aS)-6-{[(2S)-2-Aminobutanoyl]amino}-N-(diphenylmethyl)-7-{[(ethylcarbamoyl)amino]methyl}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide | C31H42N6O4

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

  • Molecular FormulaC31H42N6O4
  • Average mass562.703 Da
  • Monoisotopic mass562.326782 Da
  • ChemSpider ID24641233

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,6S,7R,9aS)-6-{[(2S)-2-Aminobutanoyl]amino}-N-(diphenylmethyl)-7-{[(ethylcarbamoyl)amino]methyl}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepin-3-carboxamid [German] [ACD/IUPAC Name]
(3S,6S,7R,9aS)-6-{[(2S)-2-Aminobutanoyl]amino}-N-(diphenylmethyl)-7-{[(ethylcarbamoyl)amino]methyl}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide [ACD/IUPAC Name]
(3S,6S,7R,9aS)-6-{[(2S)-2-Aminobutanoyl]amino}-N-(diphénylméthyl)-7-{[(éthylcarbamoyl)amino]méthyl}-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)-7-[[[(ethylamino)carbonyl]amino]methyl]octahydro-5-oxo-, (3S,6S,7R,9aS)- [ACD/Index Name]
1-aza-2-oxobicyclo[5.3.0]decane scaffold, 26a

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

Density: 1.2±0.1 g/cm3
Boiling Point: 893.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.9±3.0 kJ/mol
Flash Point: 494.3±34.3 °C
Index of Refraction: 1.616
Molar Refractivity: 157.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 1.14
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.04
ACD/KOC (pH 7.4): 20.75
Polar Surface Area: 146 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 451.8±5.0 cm3

Click to predict properties on the Chemicalize site


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