ChemSpider 2D Image | (4R,7S,10S,13R,16S,19S)-10-(4-Aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxo-2-butanyl]-16-(4-hydroxybenzyl)-13-(1H-indol-3-ylmethyl)-7-isopropyl-19-{[3-(2-naphthyl)-L-alanyl]amino}-6,9,12,15,18-penta oxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide | C54H69N11O10S2

(4R,7S,10S,13R,16S,19S)-10-(4-Aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxo-2-butanyl]-16-(4-hydroxybenzyl)-13-(1H-indol-3-ylmethyl)-7-isopropyl-19-{[3-(2-naphthyl)-L-alanyl]amino}-6,9,12,15,18-penta oxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide

  • Molecular FormulaC54H69N11O10S2
  • Average mass1096.323 Da
  • Monoisotopic mass1095.467041 Da
  • ChemSpider ID8924026

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(4R,7S,10S,13R,16S,19S)-10-(4-Aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxo-2-butanyl]-16-(4-hydroxybenzyl)-13-(1H-indol-3-ylmethyl)-7-isopropyl-19-{[3-(2-naphthyl)-L-alanyl]amino}-6,9,12,15,18-penta oxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-carboxamid [German] [ACD/IUPAC Name]
(4R,7S,10S,13R,16S,19S)-10-(4-Aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxo-2-butanyl]-16-(4-hydroxybenzyl)-13-(1H-indol-3-ylmethyl)-7-isopropyl-19-{[3-(2-naphthyl)-L-alanyl]amino}-6,9,12,15,18-penta oxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide [ACD/IUPAC Name]
(4R,7S,10S,13R,16S,19S)-10-(4-Aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxo-2-butanyl]-16-(4-hydroxybenzyl)-13-(1H-indol-3-ylméthyl)-7-isopropyl-19-{[3-(2-naphtyl)-L-alanyl]amino}-6,9,12,15,18-pentao xo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide [French] [ACD/IUPAC Name]
1,2-Dithia-5,8,11,14,17-pentaazacycloeicosane-4-carboxamide, 10-(4-aminobutyl)-N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-19-[[(2S)-2-amino-3-(2-naphthalenyl)-1-oxopropyl]amino]-16-[(4-hydroxypheny l)methyl]-13-(1H-indol-3-ylmethyl)-7-(1-methylethyl)-6,9,12,15,18-pentaoxo-, (4R,7S,10S,13R,16S,19S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3349614/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1508.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 243.7±3.0 kJ/mol
Flash Point: 865.9±34.3 °C
Index of Refraction: 1.689
Molar Refractivity: 298.3±0.4 cm3
#H bond acceptors: 21
#H bond donors: 16
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 2.89
ACD/LogD (pH 5.5): -2.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 406 Å2
Polarizability: 118.3±0.5 10-24cm3
Surface Tension: 80.6±5.0 dyne/cm
Molar Volume: 781.0±5.0 cm3

Click to predict properties on the Chemicalize site


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