ChemSpider 2D Image | 1-{[(4R,7R,10R,13R,16R)-7-(2-Amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D-prolyl-N~5~-(d
iaminomethylene)-L-ornithylglycinamide | C46H64N14O12S2

1-{[(4R,7R,10R,13R,16R)-7-(2-Amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D-prolyl-N5-(d iaminomethylene)-L-ornithylglycinamide

  • Molecular FormulaC46H64N14O12S2
  • Average mass1069.217 Da
  • Monoisotopic mass1068.427002 Da
  • ChemSpider ID82963346
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

1-{[(4R,7R,10R,13R,16R)-7-(2-Amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D-prolyl-N5-(d iaminomethylen)-L-ornithylglycinamid [German] [ACD/IUPAC Name]
1-{[(4R,7R,10R,13R,16R)-7-(2-Amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D-prolyl-N5-(d iaminomethylene)-L-ornithylglycinamide [ACD/IUPAC Name]
1-{[(4R,7R,10R,13R,16R)-7-(2-Amino-2-oxoéthyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D-prolyl-N5-(d iaminométhylène)-L-ornithylglycinamide [French] [ACD/IUPAC Name]
Glycinamide, 1-[[(4R,7R,10R,13R,16R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-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]-D-prolyl-N5-(diaminomethylene)-L-ornithyl- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.713
Molar Refractivity: 268.2±0.5 cm3
#H bond acceptors: 26
#H bond donors: 18
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: -5.32
ACD/LogD (pH 5.5): -7.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 489 Å2
Polarizability: 106.3±0.5 10-24cm3
Surface Tension: 74.0±7.0 dyne/cm
Molar Volume: 684.0±7.0 cm3

Click to predict properties on the Chemicalize site






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