ChemSpider 2D Image | 1,1'-{2,4-Hexadiyne-1,6-diylbis[oxy{(2S,3S)-2-[(N-methyl-L-alanyl)amino]-1-oxo-3,1-butanediyl}(2S)-1,2-pyrrolidinediylmethylene]}bis[5-(phenylsulfanyl)-1H-tetrazole] | C46H60N14O6S2

1,1'-{2,4-Hexadiyne-1,6-diylbis[oxy{(2S,3S)-2-[(N-methyl-L-alanyl)amino]-1-oxo-3,1-butanediyl}(2S)-1,2-pyrrolidinediylmethylene]}bis[5-(phenylsulfanyl)-1H-tetrazole]

  • Molecular FormulaC46H60N14O6S2
  • Average mass969.189 Da
  • Monoisotopic mass968.426147 Da
  • ChemSpider ID28647137

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1,1'-{2,4-Hexadiin-1,6-diylbis[oxy{(2S,3S)-2-[(N-methyl-L-alanyl)amino]-1-oxo-3,1-butandiyl}(2S)-1,2-pyrrolidindiylmethylen]}bis[5-(phenylsulfanyl)-1H-tetrazol] [German] [ACD/IUPAC Name]
1,1'-{2,4-Hexadiyne-1,6-diylbis[oxy{(2S,3S)-2-[(N-methyl-L-alanyl)amino]-1-oxo-3,1-butanediyl}(2S)-1,2-pyrrolidinediylmethylene]}bis[5-(phenylsulfanyl)-1H-tetrazole] [ACD/IUPAC Name]
1,1'-{2,4-Hexadiyne-1,6-diylbis[oxy{(2S,3S)-2-[(N-méthyl-L-alanyl)amino]-1-oxo-3,1-butanediyl}(2S)-1,2-pyrrolidinediylméthylène]}bis[5-(phénylsulfanyl)-1H-tétrazole] [French] [ACD/IUPAC Name]
Propanamide, N,N'-[2,4-hexadiyne-1,6-diylbis[oxy[(1S,2S)-2-methyl-1-[[(2S)-2-[[5-(phenylthio)-1H-tetrazol-1-yl]methyl]-1-pyrrolidinyl]carbonyl]-2,1-ethanediyl]]]bis[2-(methylamino)-, (2S,2'S)- [ACD/Index Name]

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: 1.668
Molar Refractivity: 266.3±0.5 cm3
#H bond acceptors: 20
#H bond donors: 4
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 3
ACD/LogP: 8.12
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.07
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 58.39
ACD/KOC (pH 7.4): 194.04
Polar Surface Area: 279 Å2
Polarizability: 105.6±0.5 10-24cm3
Surface Tension: 55.4±7.0 dyne/cm
Molar Volume: 715.0±7.0 cm3

Click to predict properties on the Chemicalize site


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