ChemSpider 2D Image | N-[(1S)-2-amino-1-[[(1S,2R)-1-[[(1S)-2-amino-1-[[(2S,5S,8S,11S,14S,17S,21S)-2,11,14-tris(1-aminoethyl)-5-benzyl-17-(1-hydroxyethyl)-8-isobutyl-20-methyl-3,6,9,12,15,18,22-heptaoxo-1,4,7,10,13,16,19-heptazacyclodocos-21-yl]carbamoyl]propyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]propyl]-6-methyl-octanamide | C56H98N16O13

N-[(1S)-2-amino-1-[[(1S,2R)-1-[[(1S)-2-amino-1-[[(2S,5S,8S,11S,14S,17S,21S)-2,11,14-tris(1-aminoethyl)-5-benzyl-17-(1-hydroxyethyl)-8-isobutyl-20-methyl-3,6,9,12,15,18,22-heptaoxo-1,4,7,10,13,16,19-heptazacyclodocos-21-yl]carbamoyl]propyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]propyl]-6-methyl-octanamide

  • Molecular FormulaC56H98N16O13
  • Average mass1203.477 Da
  • Monoisotopic mass1202.749878 Da
  • ChemSpider ID8095760
  • defined stereocentres - 12 of 19 defined stereocentres


More details:






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

N-[(2S)-3-Amino-1-{[(2S,3R)-1-{[(2S)-3-amino-1-({(2S,5S,8S,11S,14S,17S,21S)-2,14-bis[(1R)-1-aminoethyl]-11-[(1S)-1-aminoethyl]-5-benzyl-17-[(1R)-1-hydroxyethyl]-8-isobutyl-20-methyl-3,6,9,12,15,18,22- heptaoxo-1,4,7,10,13,16,19-heptaazacyclodocosan-21-yl}amino)-1-oxo-2-butanyl]amino}-3-hydroxy-1-oxo-2-butanyl]amino}-1-oxo-2-butanyl]-6-methyloctanamid [German] [ACD/IUPAC Name]
N-[(2S)-3-Amino-1-{[(2S,3R)-1-{[(2S)-3-amino-1-({(2S,5S,8S,11S,14S,17S,21S)-2,14-bis[(1R)-1-aminoéthyl]-11-[(1S)-1-aminoéthyl]-5-benzyl-17-[(1R)-1-hydroxyéthyl]-8-isobutyl-20-méthyl-3,6,9,12,15,18,22- heptaoxo-1,4,7,10,13,16,19-heptaazacyclodocosan-21-yl}amino)-1-oxo-2-butanyl]amino}-3-hydroxy-1-oxo-2-butanyl]amino}-1-oxo-2-butanyl]-6-méthyloctanamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 1542.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 250.4±3.0 kJ/mol
Flash Point: 886.4±34.3 °C
Index of Refraction: 1.589
Molar Refractivity: 318.4±0.4 cm3
#H bond acceptors: 29
#H bond donors: 23
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: -1.19
ACD/LogD (pH 5.5): -9.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 491 Å2
Polarizability: 126.2±0.5 10-24cm3
Surface Tension: 65.3±5.0 dyne/cm
Molar Volume: 945.5±5.0 cm3

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