ChemSpider 2D Image | (4S,7S,10S,13R,16R,19S)-10-(4-Aminobutyl)-16-benzyl-N-[(2S,3S)-1,3-dihydroxy-2-butanyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(L-phenylalanylamino)-1,2-dithia-5,8,1 1,14,17-pentaazacycloicosane-4-carboxamide | C49H66N10O10S2

(4S,7S,10S,13R,16R,19S)-10-(4-Aminobutyl)-16-benzyl-N-[(2S,3S)-1,3-dihydroxy-2-butanyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(L-phenylalanylamino)-1,2-dithia-5,8,1 1,14,17-pentaazacycloicosane-4-carboxamide

  • Molecular FormulaC49H66N10O10S2
  • Average mass1019.239 Da
  • Monoisotopic mass1018.440491 Da
  • ChemSpider ID82963451

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(4S,7S,10S,13R,16R,19S)-10-(4-Aminobutyl)-16-benzyl-N-[(2S,3S)-1,3-dihydroxy-2-butanyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(L-phenylalanylamino)-1,2-dithia-5,8,1 1,14,17-pentaazacycloicosan-4-carboxamid [German] [ACD/IUPAC Name]
(4S,7S,10S,13R,16R,19S)-10-(4-Aminobutyl)-16-benzyl-N-[(2S,3S)-1,3-dihydroxy-2-butanyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(L-phenylalanylamino)-1,2-dithia-5,8,1 1,14,17-pentaazacycloicosane-4-carboxamide [ACD/IUPAC Name]
(4S,7S,10S,13R,16R,19S)-10-(4-Aminobutyl)-16-benzyl-N-[(2S,3S)-1,3-dihydroxy-2-butanyl]-7-[(1R)-1-hydroxyéthyl]-13-(1H-indol-3-ylméthyl)-6,9,12,15,18-pentaoxo-19-(L-phénylalanylamino)-1,2-dithia-5,8,1 1,14,17-pentaazacycloicosane-4-carboxamide [French] [ACD/IUPAC Name]
1,2-Dithia-5,8,11,14,17-pentaazacycloeicosane-4-carboxamide, 10-(4-aminobutyl)-19-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-7-[(1R)-1-hydroxyethyl]-N-[(1S,2S)-2-hydroxy-1-(hydroxymethyl)propyl]-13-(1 H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(phenylmethyl)-, (4S,7S,10S,13R,16R,19S)- [ACD/Index Name]

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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