ChemSpider 2D Image | (2S)-N-[(1S)-2-[[(1S)-2-[N'-[[(1S)-1-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]-methyl-carbamoyl]-3-methyl-butyl]carbamoyl]hydrazino]-1-benzyl-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]-2-[3-(3-pyridyl)propanoylamino]butanediamide | C47H66N14O10

(2S)-N-[(1S)-2-[[(1S)-2-[N'-[[(1S)-1-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]-methyl-carbamoyl]-3-methyl-butyl]carbamoyl]hydrazino]-1-benzyl-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]-2-[3-(3-pyridyl)propanoylamino]butanediamide

  • Molecular FormulaC47H66N14O10
  • Average mass987.115 Da
  • Monoisotopic mass986.508606 Da
  • ChemSpider ID8164130

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S,5S,8S,14S,17S,20S)-2,14-Dibenzyl-5-{3-[(diaminomethylen)amino]propyl}-17-(hydroxymethyl)-8-isobutyl-6-methyl-4,7,10,13,16,19-hexaoxo-20-{[3-(3-pyridinyl)propanoyl]amino}-3,6,9,11,12,15,18-heptaaza docosan-1,22-diamid [German] [ACD/IUPAC Name]
(2S,5S,8S,14S,17S,20S)-2,14-Dibenzyl-5-{3-[(diaminométhylène)amino]propyl}-17-(hydroxyméthyl)-8-isobutyl-6-méthyl-4,7,10,13,16,19-hexaoxo-20-{[3-(3-pyridinyl)propanoyl]amino}-3,6,9,11,12,15,18-heptaaz adocosane-1,22-diamide [French] [ACD/IUPAC 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: 1.648
Molar Refractivity: 258.6±0.5 cm3
#H bond acceptors: 24
#H bond donors: 16
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 3
ACD/LogP: 0.30
ACD/LogD (pH 5.5): -3.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 391 Å2
Polarizability: 102.5±0.5 10-24cm3
Surface Tension: 60.2±7.0 dyne/cm
Molar Volume: 710.6±7.0 cm3

Click to predict properties on the Chemicalize site


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