ChemSpider 2D Image | 10-(4-aminobutyl)-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(phenylalanylamino)-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide | C49H66N10O10S2

10-(4-aminobutyl)-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(phenylalanylamino)-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide

  • Molecular FormulaC49H66N10O10S2
  • Average mass1019.239 Da
  • Monoisotopic mass1018.440491 Da
  • ChemSpider ID339723

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)-19-[(2-amino-1-oxo-3-phenylpropyl)amino]-7-(1-hydroxyethyl)-N-[2-hydroxy-1-(hydroxymethyl)propyl]-13-(1H-indol-3-ylmethyl )-6,9,12,15,18-pentaoxo-16-(phenylmethyl)- [ACD/Index Name]
1,2-dithia-5,8,11,14,17-pentaazacycloeicosane-4-carboxamide, 10-(4-aminobutyl)-19-[(2-amino-1-oxo-3-phenylpropyl)amino]-7-(1-hydroxyethyl)-N-[2-hydroxy-1-(hydroxymethyl)propyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(phenylmethyl)-
10-(4-Aminobutyl)-16-benzyl-N-(1,3-dihydroxy-2-butanyl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(phenylalanylamino)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-carboxami d [German] [ACD/IUPAC Name]
10-(4-Aminobutyl)-16-benzyl-N-(1,3-dihydroxy-2-butanyl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(phenylalanylamino)-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxam ide [ACD/IUPAC Name]
10-(4-Aminobutyl)-16-benzyl-N-(1,3-dihydroxy-2-butanyl)-7-(1-hydroxyéthyl)-13-(1H-indol-3-ylméthyl)-6,9,12,15,18-pentaoxo-19-(phénylalanylamino)-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxam ide [French] [ACD/IUPAC Name]
10-(4-aminobutyl)-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(phenylalanylamino)-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide
10-(4-Amino-butyl)-19-(2-amino-3-phenyl-propionylamino)-16-benzyl-7-(1-hydroxy-ethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaaza-cycloicosane-4-carboxylic acid (2-hydroxy-1-
10-(4-aminobutyl)-19-[(2-amino-3-phenylpropanoyl)amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
10-(4-aminobutyl)-19-[(2-amino-3-phenylpropanoyl)amino]-N-(1,3-dihydroxybutan-2-yl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
13-((1H-indol-3-yl)methyl)-19-(2-amino-3-phenylpropanamido)-10-(4-aminobutyl)-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-7-(1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C07306 [DBID]
D00442 [DBID]
DRG-0115 [DBID]
NCI60_025753 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1447.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 231.8±3.0 kJ/mol
Flash Point: 829.1±34.3 °C
Index of Refraction: 1.673
Molar Refractivity: 273.9±0.4 cm3
#H bond acceptors: 20
#H bond donors: 15
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 0.77
ACD/LogD (pH 5.5): -3.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 383 Å2
Polarizability: 108.6±0.5 10-24cm3
Surface Tension: 79.1±5.0 dyne/cm
Molar Volume: 730.7±5.0 cm3

Click to predict properties on the Chemicalize site


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