ChemSpider 2D Image | N-[(2S)-4-Amino-1-{[(2S,3R)-1-{[(2S)-4-amino-1-oxo-1-({(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-isobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-h
eptaazacyclotricosan-21-yl}amino)-2-butanyl]amino}-3-hydroxy-1-oxo-2-butanyl]amino}-1-oxo-2-butanyl]nonanamide | C56H98N16O13

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

  • Molecular FormulaC56H98N16O13
  • Average mass1203.477 Da
  • Monoisotopic mass1202.749878 Da
  • ChemSpider ID9746493
  • defined stereocentres - 12 of 12 defined stereocentres


More details:






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

N-[(2S)-4-Amino-1-{[(2S,3R)-1-{[(2S)-4-amino-1-oxo-1-({(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-isobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-h eptaazacyclotricosan-21-yl}amino)-2-butanyl]amino}-3-hydroxy-1-oxo-2-butanyl]amino}-1-oxo-2-butanyl]nonanamid [German] [ACD/IUPAC Name]
N-[(2S)-4-Amino-1-{[(2S,3R)-1-{[(2S)-4-amino-1-oxo-1-({(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-isobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-h eptaazacyclotricosan-21-yl}amino)-2-butanyl]amino}-3-hydroxy-1-oxo-2-butanyl]amino}-1-oxo-2-butanyl]nonanamide [ACD/IUPAC Name]
N-[(2S)-4-Amino-1-{[(2S,3R)-1-{[(2S)-4-amino-1-oxo-1-({(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoéthyl)-15-benzyl-3-[(1R)-1-hydroxyéthyl]-12-isobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-h eptaazacyclotricosan-21-yl}amino)-2-butanyl]amino}-3-hydroxy-1-oxo-2-butanyl]amino}-1-oxo-2-butanyl]nonanamide [French] [ACD/IUPAC Name]
Nonanamide, N-[(1S)-3-amino-1-[[[(1S,2R)-1-[[[(1S)-3-amino-1-[[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(phenylme thyl)-1,4,7,10,13,16,19-heptaazacyclotricos-21-yl]amino]carbonyl]propyl]amino]carbonyl]-2-hydroxypropyl]amino]carbonyl]propyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1575.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 257.0±3.0 kJ/mol
Flash Point: 906.6±34.3 °C
Index of Refraction: 1.592
Molar Refractivity: 318.6±0.4 cm3
#H bond acceptors: 29
#H bond donors: 23
#Freely Rotating Bonds: 37
#Rule of 5 Violations: 3
ACD/LogP: -2.68
ACD/LogD (pH 5.5): -9.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 491 Å2
Polarizability: 126.3±0.5 10-24cm3
Surface Tension: 67.9±5.0 dyne/cm
Molar Volume: 941.2±5.0 cm3

Click to predict properties on the Chemicalize site






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