ChemSpider 2D Image | (3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(1,4-Phenylenebis{4,1-butanediyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethylene]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-p yrrolo[1,2-a]azepine-3-carboxamide] | C64H88N14O8

(3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(1,4-Phenylenebis{4,1-butanediyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethylene]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-p yrrolo[1,2-a]azepine-3-carboxamide]

  • Molecular FormulaC64H88N14O8
  • Average mass1181.473 Da
  • Monoisotopic mass1180.690918 Da
  • ChemSpider ID28651245

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(1,4-Phenylenbis{4,1-butandiyl-1H-1,2,3-triazol-1,4-diyl[(S)-phenylmethylen]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrro lo[1,2-a]azepin-3-carboxamid] [German] [ACD/IUPAC Name]
(3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(1,4-Phenylenebis{4,1-butanediyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethylene]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-p yrrolo[1,2-a]azepine-3-carboxamide] [ACD/IUPAC Name]
(3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(1,4-Phénylènebis{4,1-butanediyl-1H-1,2,3-triazole-1,4-diyl[(S)-phénylméthylène]})bis[7-(hydroxyméthyl)-6-{[(2S)-2-(méthylamino)butanoyl]amino}-5-oxooctahydro-1H-p yrrolo[1,2-a]azépine-3-carboxamide] [French] [ACD/IUPAC Name]
1H-Pyrrolo[1,2-a]azepine-3-carboxamide, N,N'-[1,4-phenylenebis[4,1-butanediyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethylene]]]bis[octahydro-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)-1-oxobutyl]amino ]-5-oxo-, (3S,6S,7S,9aS,3'S,6'S,7'S,9'aS)- [ACD/Index Name]
(3s,6s,7s,9as,3's,6's,7's,9a's)-N,N'-(Benzene-1,4-Diylbis{butane-4,1-Diyl-1h-1,2,3-Triazole-1,4-Diyl[(S)-Phenylmethanediyl]})bis[7-(Hydroxymethyl)-6-{[(2s)-2-(Methylamino)butanoyl]amino}-5-Oxooctahydro-1h-Pyrrolo[1,2-A]azepine-3-Carboxamide]
0O6

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.679
Molar Refractivity: 327.0±0.5 cm3
#H bond acceptors: 22
#H bond donors: 8
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 3
ACD/LogP: 1.01
ACD/LogD (pH 5.5): -1.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 1.92
ACD/KOC (pH 7.4): 23.73
Polar Surface Area: 283 Å2
Polarizability: 129.6±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 866.0±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement