ChemSpider 2D Image | 1-{[(4R,7S,10S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-14-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-proly l-N~5~-(diaminomethylene)-L-ornithylglycinamide | C46H65N15O12S2

1-{[(4R,7S,10S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-14-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-proly l-N5-(diaminomethylene)-L-ornithylglycinamide

  • Molecular FormulaC46H65N15O12S2
  • Average mass1084.232 Da
  • Monoisotopic mass1083.437866 Da
  • ChemSpider ID9128458

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

1-{[(4R,7S,10S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-14-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-proly ;l-N5-(diaminomethylen)-L-ornithylglycinamid [German] [ACD/IUPAC Name]
1-{[(4R,7S,10S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-14-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-proly ;l-N5-(diaminomethylene)-L-ornithylglycinamide [ACD/IUPAC Name]
1-{[(4R,7S,10S,16S,19R)-19-Amino-7-(2-amino-2-oxoéthyl)-10-(3-amino-3-oxopropyl)-14-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-proly ;l-N5-(diaminométhylène)-L-ornithylglycinamide [French] [ACD/IUPAC Name]
Glycinamide, 1-[[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-14-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentaazacyclo ;eicos-4-yl]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: 1.719
Molar Refractivity: 271.0±0.5 cm3
#H bond acceptors: 27
#H bond donors: 19
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: -6.70
ACD/LogD (pH 5.5): -9.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 506 Å2
Polarizability: 107.4±0.5 10-24cm3
Surface Tension: 76.0±7.0 dyne/cm
Molar Volume: 686.7±7.0 cm3

Click to predict properties on the Chemicalize site


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