ChemSpider 2D Image | N-{[(4S,7S,10S,13S,16S)-7-(2-Amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-N-(4-fluor obenzyl)glycyl-L-leucylglycinamide | C48H68FN11O12S

N-{[(4S,7S,10S,13S,16S)-7-(2-Amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-N-(4-fluor obenzyl)glycyl-L-leucylglycinamide

  • Molecular FormulaC48H68FN11O12S
  • Average mass1042.183 Da
  • Monoisotopic mass1041.475342 Da
  • ChemSpider ID58133380

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

Glycinamide, N-[[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentaazacycloeicos- 4-yl]carbonyl]-N-[(4-fluorophenyl)methyl]glycyl-L-leucyl- [ACD/Index Name]
N-{[(4S,7S,10S,13S,16S)-7-(2-Amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-N-(4-fluor benzyl)glycyl-L-leucylglycinamid [German] [ACD/IUPAC Name]
N-{[(4S,7S,10S,13S,16S)-7-(2-Amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-N-(4-fluor obenzyl)glycyl-L-leucylglycinamide [ACD/IUPAC Name]
N-{[(4S,7S,10S,13S,16S)-7-(2-Amino-2-oxoéthyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-N-(4-fluor obenzyl)glycyl-L-leucylglycinamide [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3354595/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1512.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 241.8±3.0 kJ/mol
Flash Point: 868.3±34.3 °C
Index of Refraction: 1.544
Molar Refractivity: 264.5±0.3 cm3
#H bond acceptors: 23
#H bond donors: 14
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -2.91
ACD/LogD (pH 5.5): -2.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.45
ACD/LogD (pH 7.4): -2.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.45
Polar Surface Area: 399 Å2
Polarizability: 104.9±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 837.4±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement