ChemSpider 2D Image | 1-({(4R,7S,10S,13S,16S)-7-(2-Amino-2-oxoethyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-L-prol yl-L-lysylglycinamide | C42H65N11O12S2

1-({(4R,7S,10S,13S,16S)-7-(2-Amino-2-oxoethyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-L-prol yl-L-lysylglycinamide

  • Molecular FormulaC42H65N11O12S2
  • Average mass980.162 Da
  • Monoisotopic mass979.425537 Da
  • ChemSpider ID9248253

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

1-({(4R,7S,10S,13S,16S)-7-(2-Amino-2-oxoethyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-L-prol yl-L-lysylglycinamid [German] [ACD/IUPAC Name]
1-({(4R,7S,10S,13S,16S)-7-(2-Amino-2-oxoethyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-L-prol yl-L-lysylglycinamide [ACD/IUPAC Name]
1-({(4R,7S,10S,13S,16S)-7-(2-Amino-2-oxoéthyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-10-[(1R)-1-hydroxyéthyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-L-prol yl-L-lysylglycinamide [French] [ACD/IUPAC Name]
Glycinamide, 1-[[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloei cos-4-yl]carbonyl]-L-prolyl-L-lysyl- [ACD/Index Name]

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

Density: 1.3±0.0 g/cm3
Boiling Point: 1497.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 241.6±0.0 kJ/mol
Flash Point: 859.5±0.0 °C
Index of Refraction: 1.559
Molar Refractivity: 247.4±0.0 cm3
#H bond acceptors: 23
#H bond donors: 15
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -1.75
ACD/LogD (pH 5.5): -4.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 427 Å2
Polarizability: 98.1±0.0 10-24cm3
Surface Tension: 53.2±0.0 dyne/cm
Molar Volume: 766.7±0.0 cm3

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