ChemSpider 2D Image | 1-{[(4S,7S,10R,13S,16R,19S)-19-Amino-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-p
rolyl-L-arginylglycinamide | C46H65N15O12S2

1-{[(4S,7S,10R,13S,16R,19S)-19-Amino-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-p rolyl-L-arginylglycinamide

  • Molecular FormulaC46H65N15O12S2
  • Average mass1084.232 Da
  • Monoisotopic mass1083.437866 Da
  • ChemSpider ID23144400
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

1-{[(4S,7S,10R,13S,16R,19S)-19-Amino-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-p rolyl-L-arginylglycinamid [German] [ACD/IUPAC Name]
1-{[(4S,7S,10R,13S,16R,19S)-19-Amino-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-p rolyl-L-arginylglycinamide [ACD/IUPAC Name]
1-{[(4S,7S,10R,13S,16R,19S)-19-Amino-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-p rolyl-L-arginylglycinamide [French] [ACD/IUPAC Name]
Glycinamide, 1-[[(4S,7S,10R,13S,16R,19S)-19-amino-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-pentaazac ycloeicos-4-yl]carbonyl]-D-prolyl-L-arginyl- [ACD/Index Name]
10.1021/jm00010a020
cyclo[Cys-Tyr-Phe-Gln-Asn-D-Cys]-Pro-Arg-Gly-NH2

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: 1.724
Molar Refractivity: 270.1±0.5 cm3
#H bond acceptors: 27
#H bond donors: 20
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: -5.99
ACD/LogD (pH 5.5): -8.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 515 Å2
Polarizability: 107.1±0.5 10-24cm3
Surface Tension: 76.6±7.0 dyne/cm
Molar Volume: 680.7±7.0 cm3

Click to predict properties on the Chemicalize site






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