Found 1 result

Search term: UNXFCHHFXJFRRB-ABRXVHCYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 3-[(4R,7S,10R,13R,16R,19S,22R)-22-[(N~2~-Acetyl-L-arginyl)amino]-13-benzyl-10-(3-carbamimidamidopropyl)-4-carbamoyl-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dith ia-5,8,11,14,17,20-hexaazacyclotricosan-19-yl]propanoic acid | C51H70N18O11S2

3-[(4R,7S,10R,13R,16R,19S,22R)-22-[(N2-Acetyl-L-arginyl)amino]-13-benzyl-10-(3-carbamimidamidopropyl)-4-carbamoyl-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dith ia-5,8,11,14,17,20-hexaazacyclotricosan-19-yl]propanoic acid

  • Molecular FormulaC51H70N18O11S2
  • Average mass1175.345 Da
  • Monoisotopic mass1174.491333 Da
  • ChemSpider ID23258756

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1,2-Dithia-5,8,11,14,17,20-hexaazacyclotricosane-19-propanoic acid, 22-[[(2S)-2-(acetylamino)-5-[(diaminomethylene)amino]-1-oxopentyl]amino]-4-(aminocarbonyl)-10-[3-[(diaminomethylene)amino]propyl]-16 -(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-13-(phenylmethyl)-, (4R,7S,10R,13R,16R,19S,22R)- [ACD/Index Name]
1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-19-propanoic acid, 22-[[(2S)-2-(acetylamino)-5-[(diaminomethylene)amino]-1-oxopentyl]amino]-4-(aminocarbonyl)-10-[3-[(diaminomethylene)amino]propyl]-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-13-(phenylmethyl)-, (4R,7S,10R,13R,16R,19S,22R)-
3-[(4R,7S,10R,13R,16R,19S,22R)-22-[(N2-Acetyl-L-arginyl)amino]-13-benzyl-10-(3-carbamimidamidopropyl)-4-carbamoyl-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dith ia-5,8,11,14,17,20-hexaazacyclotricosan-19-yl]propanoic acid [ACD/IUPAC Name]
3-[(4R,7S,10R,13R,16R,19S,22R)-22-[(N2-Acetyl-L-arginyl)amino]-13-benzyl-10-(3-carbamimidamidopropyl)-4-carbamoyl-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dith ia-5,8,11,14,17,20-hexaazacyclotricosan-19-yl]propansäure [German] [ACD/IUPAC Name]
3-[(4R,7S,10R,13R,16R,19S,22R)-22-{[N2-acetyl-N5-(diaminomethylidene)-L-ornithyl]amino}-13-benzyl-4-carbamoyl-10-{3-[(diaminomethylidene)amino]propyl}-16-(1H-imidazol-4-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-19-yl]propanoic acid
Acide 3-[(4R,7S,10R,13R,16R,19S,22R)-22-[(N2-acétyl-L-arginyl)amino]-13-benzyl-10-(3-carbamimidamidopropyl)-4-carbamoyl-16-(1H-imidazol-4-ylméthyl)-7-(1H-indol-3-ylméthyl)-6,9,12,15,18,21-hexaoxo-1, 2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-19-yl]propanoïque [French] [ACD/IUPAC Name]
Ac-dR[CEHdFRWC]-NH2
CHEMBL267900

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: 1.729
Molar Refractivity: 298.9±0.5 cm3
#H bond acceptors: 29
#H bond donors: 21
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -2.80
ACD/LogD (pH 5.5): -7.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 537 Å2
Polarizability: 118.5±0.5 10-24cm3
Surface Tension: 73.6±7.0 dyne/cm
Molar Volume: 749.7±7.0 cm3

Click to predict properties on the Chemicalize site


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