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Search term: NEWAVIBWEBAKJU-FCRIMTMASA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (3S,6S,7R,9aS)-6-{[(2S)-2-Aminobutanoyl]amino}-7-(azidomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide | C28H35N7O3

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

  • Molecular FormulaC28H35N7O3
  • Average mass517.623 Da
  • Monoisotopic mass517.280151 Da
  • ChemSpider ID24638880

  • 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-(azidomethyl)-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-(azidomethyl)-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-(azidométhyl)-N-(diphénylméthyl)-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]-7-(azidomethyl)-N-(diphenylmethyl)octahydro-5-oxo-, (3S,6S,7R,9aS)- [ACD/Index Name]
1-aza-2-oxobicyclo[5.3.0]decane scaffold, 10a

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.82
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.40
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 8.38
ACD/KOC (pH 7.4): 115.18
Polar Surface Area: 117 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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