ChemSpider 2D Image | 1-({(4R,7S,10S,13S,16S)-7-(2-Amino-2-oxoethyl)-13-benzyl-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-prolyl-N~5~-(d iaminomethylene)-L-ornithylglycinamide | C45H63N13O12S2

1-({(4R,7S,10S,13S,16S)-7-(2-Amino-2-oxoethyl)-13-benzyl-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-prolyl-N5-(d iaminomethylene)-L-ornithylglycinamide

  • Molecular FormulaC45H63N13O12S2
  • Average mass1042.192 Da
  • Monoisotopic mass1041.416016 Da
  • ChemSpider ID30843984

  • defined stereocentres - 8 of 8 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-benzyl-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-prolyl-L-argin ylglycinamid [German] [ACD/IUPAC Name]
1-({(4R,7S,10S,13S,16S)-7-(2-Amino-2-oxoéthyl)-13-benzyl-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-prolyl-L-argin ylglycinamide [French] [ACD/IUPAC Name]
1-({(4R,7S,10S,13S,16S)-7-(2-Amino-2-oxoethyl)-13-benzyl-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-prolyl-N5-(d iaminomethylene)-L-ornithylglycinamide [ACD/IUPAC Name]
Glycinamide, 1-[[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentaazacycloeicos-4-y ;l]carbonyl]-L-prolyl-N5-(diaminomethylene)-L-ornithyl- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.708
Molar Refractivity: 261.5±0.5 cm3
#H bond acceptors: 25
#H bond donors: 17
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -4.64
ACD/LogD (pH 5.5): -6.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 466 Å2
Polarizability: 103.7±0.5 10-24cm3
Surface Tension: 72.0±7.0 dyne/cm
Molar Volume: 670.4±7.0 cm3

Click to predict properties on the Chemicalize site


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