ChemSpider 2D Image | N-[(2S)-4-Amino-1-{[(2S,3R)-1-({(2S)-4-amino-1-oxo-1-[(2-{(2S,5R,8S,11S,14S,17S,20S)-8,14,17-tris(2-aminoethyl)-11-[(2S)-2-butanyl]-20-[(1R)-1-hydroxyethyl]-5-isobutyl-3,6,9,12,15,18,21-heptaoxo-1,4,7 ,10,13,16,19-heptaazacyclohenicosan-2-yl}ethyl)amino]-2-butanyl}amino)-3-hydroxy-1-oxo-2-butanyl]amino}-1-oxo-2-butanyl]-6-methylheptanamide | C52H98N16O13

N-[(2S)-4-Amino-1-{[(2S,3R)-1-({(2S)-4-amino-1-oxo-1-[(2-{(2S,5R,8S,11S,14S,17S,20S)-8,14,17-tris(2-aminoethyl)-11-[(2S)-2-butanyl]-20-[(1R)-1-hydroxyethyl]-5-isobutyl-3,6,9,12,15,18,21-heptaoxo-1,4,7 ,10,13,16,19-heptaazacyclohenicosan-2-yl}ethyl)amino]-2-butanyl}amino)-3-hydroxy-1-oxo-2-butanyl]amino}-1-oxo-2-butanyl]-6-methylheptanamide

  • Molecular FormulaC52H98N16O13
  • Average mass1155.434 Da
  • Monoisotopic mass1154.749878 Da
  • ChemSpider ID8924134

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

Heptanamide, N-[(1S)-3-amino-1-[[[(1S,2R)-1-[[[(1S)-3-amino-1-[[[2-[(2S,5R,8S,11S,14S,17S,20S)-8,14,17-tris(2-aminoethyl)-20-[(1R)-1-hydroxyethyl]-11-[(1S)-1-methylpropyl]-5-(2-methylpropyl)-3,6,9,12, 15,18,21-heptaoxo-1,4,7,10,13,16,19-heptaazacycloheneicos-2-yl]ethyl]amino]carbonyl]propyl]amino]carbonyl]-2-hydroxypropyl]amino]carbonyl]propyl]-6-methyl- [ACD/Index Name]
N-[(2S)-4-Amino-1-{[(2S,3R)-1-({(2S)-4-amino-1-oxo-1-[(2-{(2S,5R,8S,11S,14S,17S,20S)-8,14,17-tris(2-aminoethyl)-11-[(2S)-2-butanyl]-20-[(1R)-1-hydroxyethyl]-5-isobutyl-3,6,9,12,15,18,21-heptaoxo-1,4,7 ,10,13,16,19-heptaazacyclohenicosan-2-yl}ethyl)amino]-2-butanyl}amino)-3-hydroxy-1-oxo-2-butanyl]amino}-1-oxo-2-butanyl]-6-methylheptanamid [German] [ACD/IUPAC Name]
N-[(2S)-4-Amino-1-{[(2S,3R)-1-({(2S)-4-amino-1-oxo-1-[(2-{(2S,5R,8S,11S,14S,17S,20S)-8,14,17-tris(2-aminoethyl)-11-[(2S)-2-butanyl]-20-[(1R)-1-hydroxyethyl]-5-isobutyl-3,6,9,12,15,18,21-heptaoxo-1,4,7 ,10,13,16,19-heptaazacyclohenicosan-2-yl}ethyl)amino]-2-butanyl}amino)-3-hydroxy-1-oxo-2-butanyl]amino}-1-oxo-2-butanyl]-6-methylheptanamide [ACD/IUPAC Name]
N-[(2S)-4-Amino-1-{[(2S,3R)-1-({(2S)-4-amino-1-oxo-1-[(2-{(2S,5R,8S,11S,14S,17S,20S)-8,14,17-tris(2-aminoéthyl)-11-[(2S)-2-butanyl]-20-[(1R)-1-hydroxyéthyl]-5-isobutyl-3,6,9,12,15,18,21-heptaoxo-1,4,7 ,10,13,16,19-heptaazacyclohénicosan-2-yl}éthyl)amino]-2-butanyl}amino)-3-hydroxy-1-oxo-2-butanyl]amino}-1-oxo-2-butanyl]-6-méthylheptanamide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 1534.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 266.5±6.0 kJ/mol
Flash Point: 881.6±34.3 °C
Index of Refraction: 1.503
Molar Refractivity: 300.2±0.3 cm3
#H bond acceptors: 29
#H bond donors: 23
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 3
ACD/LogP: -3.61
ACD/LogD (pH 5.5): -12.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 491 Å2
Polarizability: 119.0±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 1014.9±3.0 cm3

Click to predict properties on the Chemicalize site


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