ChemSpider 2D Image | (2S,5R,11S,16R,19S,22S)-2-Amino-22-{[(2S)-2-amino-3-phenylpropanoyl]amino}-11-benzyl-19-butyl-1-(4-hydroxyphenyl)-16-(1H-indol-2-ylmethyl)-5-methyl-3,6,9,12,15,18,21-heptaoxo-4,7,10,13,14,17,20-heptaa zatetracosan-24-oic acid | C53H65N11O11

(2S,5R,11S,16R,19S,22S)-2-Amino-22-{[(2S)-2-amino-3-phenylpropanoyl]amino}-11-benzyl-19-butyl-1-(4-hydroxyphenyl)-16-(1H-indol-2-ylmethyl)-5-methyl-3,6,9,12,15,18,21-heptaoxo-4,7,10,13,14,17,20-heptaa zatetracosan-24-oic acid

  • Molecular FormulaC53H65N11O11
  • Average mass1032.150 Da
  • Monoisotopic mass1031.486450 Da
  • ChemSpider ID17258296

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,5R,11S,16R,19S,22S)-2-Amino-22-{[(2S)-2-amino-3-phenylpropanoyl]amino}-11-benzyl-19-butyl-1-(4-hydroxyphenyl)-16-(1H-indol-2-ylmethyl)-5-methyl-3,6,9,12,15,18,21-heptaoxo-4,7,10,13,14,17,20-heptaa zatetracosan-24-oic acid [ACD/IUPAC Name]
(2S,5R,11S,16R,19S,22S)-2-Amino-22-{[(2S)-2-amino-3-phenylpropanoyl]amino}-11-benzyl-19-butyl-1-(4-hydroxyphenyl)-16-(1H-indol-2-ylmethyl)-5-methyl-3,6,9,12,15,18,21-heptaoxo-4,7,10,13,14,17,20-heptaa zatetracosan-24-säure [German] [ACD/IUPAC Name]
(2S,5R,11S,16R,19S,22S)-2-amino-22-{[(2S)-2-amino-3-phenylpropanoyl]amino}-11-benzyl-19-butyl-1-(4-hydroxyphenyl)-16-(1H-indol-2-ylmethyl)-5-methyl-3,6,9,12,15,18,21-heptaoxo-4,7,10,13,14,17,20-heptaazatetracosan-24-oic acid (non-preferred name)
Acide (2S,5R,11S,16R,19S,22S)-2-amino-22-{[(2S)-2-amino-3-phénylpropanoyl]amino}-11-benzyl-19-butyl-1-(4-hydroxyphényl)-16-(1H-indol-2-ylméthyl)-5-méthyl-3,6,9,12,15,18,21-heptaoxo-4,7,10,13,14,17,20- heptaazatétracosan-24-oïque [French] [ACD/IUPAC Name]
CHEMBL386212
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL386212/
H-Tyr-D-Ala-Gly-Phe-NH-NH-D-Trp-Nle-Asp-Phe-H

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1468.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 236.0±3.0 kJ/mol
Flash Point: 842.0±34.3 °C
Index of Refraction: 1.627
Molar Refractivity: 276.6±0.3 cm3
#H bond acceptors: 22
#H bond donors: 15
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 3
ACD/LogP: 4.70
ACD/LogD (pH 5.5): -2.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 358 Å2
Polarizability: 109.6±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 780.0±3.0 cm3

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