ChemSpider 2D Image | (2S)-2-[acetyl-[2-[(2S,5S,8R,11S,14S,17S)-17-(4-aminobutyl)-8-[(4-fluorophenyl)methyl]-11-(3-guanidinopropyl)-5-(3H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetyl]amino]hexanamide | C50H68FN15O9

(2S)-2-[acetyl-[2-[(2S,5S,8R,11S,14S,17S)-17-(4-aminobutyl)-8-[(4-fluorophenyl)methyl]-11-(3-guanidinopropyl)-5-(3H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetyl]amino]hexanamide

  • Molecular FormulaC50H68FN15O9
  • Average mass1042.168 Da
  • Monoisotopic mass1041.530884 Da
  • ChemSpider ID8549292

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

Cyclo{N-acetyl-N-[(2S)-1-amino-1-oxo-2-hexanyl]-L-asparaginyl-L-histidyl-4-fluor-D-phenylalanyl-N5-(diaminomethylen)-L-ornithyl-L-tryptophyl-L-lysyl} [German] [ACD/IUPAC Name]
Cyclo{N-acétyl-N-[(2S)-1-amino-1-oxo-2-hexanyl]-L-asparaginyl-L-histidyl-4-fluoro-D-phénylalanyl-N5-(diaminométhylène)-L-ornithyl-L-tryptophyl-L-lysyl} [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.681
Molar Refractivity: 269.6±0.5 cm3
#H bond acceptors: 24
#H bond donors: 16
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -2.05
ACD/LogD (pH 5.5): -6.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 390 Å2
Polarizability: 106.9±0.5 10-24cm3
Surface Tension: 63.0±7.0 dyne/cm
Molar Volume: 712.6±7.0 cm3

Click to predict properties on the Chemicalize site


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