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

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

  • Molecular FormulaC54H69N11O10S2
  • Average mass1096.323 Da
  • Monoisotopic mass1095.467041 Da
  • ChemSpider ID64450

More details:






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

1,2-Dithia-5,8,11,14,17-pentaazacycloeicosane-4-carboxamide, 10-(4-aminobutyl)-N-[1-(aminocarbonyl)-2-hydroxypropyl]-19-[[2-amino-3-(2-naphthalenyl)-1-oxopropyl]amino]-16-[(4-hydroxyphenyl)methyl]-13- (1H-indol-3-ylmethyl)-7-(1-methylethyl)-6,9,12,15,18-pentaoxo- [ACD/Index Name]
1,2-dithia-5,8,11,14,17-pentaazacycloeicosane-4-carboxamide, 10-(4-aminobutyl)-N-[1-(aminocarbonyl)-2-hydroxypropyl]-19-[[2-amino-3-(2-naphthalenyl)-1-oxopropyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-7-(1-methylethyl)-6,9,12,15,18-pentaoxo-
10-(4-Aminobutyl)-N-(1-amino-3-hydroxy-1-oxo-2-butanyl)-16-(4-hydroxybenzyl)-13-(1H-indol-3-ylmethyl)-7-isopropyl-19-{[3-(2-naphthyl)alanyl]amino}-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaaz acycloicosan-4-carboxamid [German] [ACD/IUPAC Name]
10-(4-Aminobutyl)-N-(1-amino-3-hydroxy-1-oxo-2-butanyl)-16-(4-hydroxybenzyl)-13-(1H-indol-3-ylmethyl)-7-isopropyl-19-{[3-(2-naphthyl)alanyl]amino}-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaaz acycloicosane-4-carboxamide [ACD/IUPAC Name]
10-(4-Aminobutyl)-N-(1-amino-3-hydroxy-1-oxo-2-butanyl)-16-(4-hydroxybenzyl)-13-(1H-indol-3-ylméthyl)-7-isopropyl-19-{[3-(2-naphtyl)alanyl]amino}-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaaza cycloicosane-4-carboxamide [French] [ACD/IUPAC Name]
10-(4-Aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-16-(4-hydroxybenzyl)-13-(1H-indol-3-ylmethyl)-7-isopropyl-19-{[3-(2-naphthyl)alanyl]amino}-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide
10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-naphthalen-2-ylpropanoyl)amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[[2-amino-3-(2-naphthalenyl)-1-oxopropyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carboxamide
108736-35-2 [RN]
118992-92-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM 23014 [DBID]
BIM-23014 [DBID]
N9642_SIGMA [DBID]

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

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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