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Search term: VUJKZLLQFJUYIG-VZQVFHNMSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-({(5R,8R,11R)-8-(4-Hydroxybenzyl)-11-[(N-methylglycyl-L-arginyl)amino]-7,10-dioxo-1,2-dithia-6,9-diazacyclotridecan-5-yl}carbonyl)-L-histidyl-D-prolyl-L-phenylalanine | C46H63N13O10S2

N-({(5R,8R,11R)-8-(4-Hydroxybenzyl)-11-[(N-methylglycyl-L-arginyl)amino]-7,10-dioxo-1,2-dithia-6,9-diazacyclotridecan-5-yl}carbonyl)-L-histidyl-D-prolyl-L-phenylalanine

  • Molecular FormulaC46H63N13O10S2
  • Average mass1022.203 Da
  • Monoisotopic mass1021.426208 Da
  • ChemSpider ID23149908

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

L-Phenylalanine, N-[[(5R,8R,11R)-11-[[(2S)-5-[(diaminomethylene)amino]-2-[[2-(methylamino)acetyl]amino]-1-oxopentyl]amino]-8-[(4-hydroxyphenyl)methyl]-7,10-dioxo-1,2-dithia-6,9-diazacyclotridec-5-yl]c arbonyl]-L-histidyl-D-prolyl- [ACD/Index Name]
N-({(5R,8R,11R)-8-(4-Hydroxybenzyl)-11-[(N-methylglycyl-L-arginyl)amino]-7,10-dioxo-1,2-dithia-6,9-diazacyclotridecan-5-yl}carbonyl)-L-histidyl-D-prolyl-L-phenylalanin [German] [ACD/IUPAC Name]
N-({(5R,8R,11R)-8-(4-Hydroxybenzyl)-11-[(N-methylglycyl-L-arginyl)amino]-7,10-dioxo-1,2-dithia-6,9-diazacyclotridecan-5-yl}carbonyl)-L-histidyl-D-prolyl-L-phenylalanine [ACD/IUPAC Name]
N-({(5R,8R,11R)-8-(4-Hydroxybenzyl)-11-[(N-méthylglycyl-L-arginyl)amino]-7,10-dioxo-1,2-dithia-6,9-diazacyclotridécan-5-yl}carbonyl)-L-histidyl-D-prolyl-L-phénylalanine [French] [ACD/IUPAC Name]
2-({1-[2-{[11-[5-Guanidino-2-(2-methylamino-acetylamino)-pentanoylamino]-8-(4-hydroxy-benzyl)-7,10-dioxo-1,2-dithia-6,9-diaza-cyclotridecane-5-carbonyl]-amino}-3-(3H-imidazol-4-yl)-propionyl]-pyrrolidine-2-carbonyl}-amino)-3-phenyl-propionic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.705
Molar Refractivity: 264.1±0.5 cm3
#H bond acceptors: 23
#H bond donors: 14
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: 0.77
ACD/LogD (pH 5.5): -4.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 408 Å2
Polarizability: 104.7±0.5 10-24cm3
Surface Tension: 68.0±7.0 dyne/cm
Molar Volume: 679.4±7.0 cm3

Click to predict properties on the Chemicalize site


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