ChemSpider 2D Image | (3S,6S,7R,9aS)-6-{[(2S)-2-Aminobutanoyl]amino}-7-(2-aminoethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide | C29H39N5O3

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

  • Molecular FormulaC29H39N5O3
  • Average mass505.652 Da
  • Monoisotopic mass505.305298 Da
  • ChemSpider ID24638237
  • 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}-7-(2-aminoethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepin-3-carboxamid [German] [ACD/IUPAC Name]
(3S,6S,7R,9aS)-6-{[(2S)-2-Aminobutanoyl]amino}-7-(2-aminoethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide [ACD/IUPAC Name]
(3S,6S,7R,9aS)-6-{[(2S)-2-Aminobutanoyl]amino}-7-(2-aminoéthyl)-N-(diphénylméthyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azépine-3-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrrolo[1,2-a]azepine-3-carboxamide, 7-(2-aminoethyl)-6-[[(2S)-2-amino-1-oxobutyl]amino]-N-(diphenylmethyl)octahydro-5-oxo-, (3S,6S,7R,9aS)- [ACD/Index Name]
Smac037
SMK

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

Density: 1.2±0.1 g/cm3
Boiling Point: 800.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.4±3.0 kJ/mol
Flash Point: 438.0±34.3 °C
Index of Refraction: 1.621
Molar Refractivity: 144.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.24
ACD/LogD (pH 5.5): -2.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 411.5±5.0 cm3

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