ChemSpider 2D Image | 1-({(2S)-1-[(2S,3R)-2-[(N-Methyl-L-alanyl)amino]-3-{[6-({(2R)-3-[(N-methyl-L-alanyl)amino]-4-oxo-4-[(2S)-2-{[5-(phenylsulfanyl)-1H-tetrazol-1-yl]methyl}-1-pyrrolidinyl]-2-butanyl}oxy)-2,4-hexadiyn-1-y l]oxy}butanoyl]-2-pyrrolidinyl}methyl)-5-(phenylsulfanyl)-1H-tetrazole | C46H60N14O6S2

1-({(2S)-1-[(2S,3R)-2-[(N-Methyl-L-alanyl)amino]-3-{[6-({(2R)-3-[(N-methyl-L-alanyl)amino]-4-oxo-4-[(2S)-2-{[5-(phenylsulfanyl)-1H-tetrazol-1-yl]methyl}-1-pyrrolidinyl]-2-butanyl}oxy)-2,4-hexadiyn-1-y l]oxy}butanoyl]-2-pyrrolidinyl}methyl)-5-(phenylsulfanyl)-1H-tetrazole

  • Molecular FormulaC46H60N14O6S2
  • Average mass969.189 Da
  • Monoisotopic mass968.426147 Da
  • ChemSpider ID9530027

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

1-({(2S)-1-[(2S,3R)-2-[(N-Methyl-L-alanyl)amino]-3-{[6-({(2R)-3-[(N-methyl-L-alanyl)amino]-4-oxo-4-[(2S)-2-{[5-(phenylsulfanyl)-1H-tetrazol-1-yl]methyl}-1-pyrrolidinyl]-2-butanyl}oxy)-2,4-hexadiin-1-y l]oxy}butanoyl]-2-pyrrolidinyl}methyl)-5-(phenylsulfanyl)-1H-tetrazol [German] [ACD/IUPAC Name]
1-({(2S)-1-[(2S,3R)-2-[(N-Methyl-L-alanyl)amino]-3-{[6-({(2R)-3-[(N-methyl-L-alanyl)amino]-4-oxo-4-[(2S)-2-{[5-(phenylsulfanyl)-1H-tetrazol-1-yl]methyl}-1-pyrrolidinyl]-2-butanyl}oxy)-2,4-hexadiyn-1-y l]oxy}butanoyl]-2-pyrrolidinyl}methyl)-5-(phenylsulfanyl)-1H-tetrazole [ACD/IUPAC Name]
1-({(2S)-1-[(2S,3R)-2-[(N-Méthyl-L-alanyl)amino]-3-{[6-({(2R)-3-[(N-méthyl-L-alanyl)amino]-4-oxo-4-[(2S)-2-{[5-(phénylsulfanyl)-1H-tétrazol-1-yl]méthyl}-1-pyrrolidinyl]-2-butanyl}oxy)-2,4-hexadiyn-1-y l]oxy}butanoyl]-2-pyrrolidinyl}méthyl)-5-(phénylsulfanyl)-1H-tétrazole [French] [ACD/IUPAC Name]
Propanamide, 2-(methylamino)-N-[(1S,2R,11R,15S)-2,11,15-trimethyl-14-oxo-1,12-bis[[(2S)-2-[[5-(phenylthio)-1H-tetrazol-1-yl]methyl]-1-pyrrolidinyl]carbonyl]-3,10-dioxa-13,16-diazaheptadeca-5,7-diyn-1- yl]-, (2S)- [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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