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Search term: DRNGOLHFSFKHPA-WOHZJSJJSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-({(5S,8S,11S)-8-(4-Hydroxybenzyl)-11-[(N-methylglycyl-L-arginyl)amino]-7,10-dioxo-1,2-dithia-6,9-diazacyclotridecan-5-yl}carbonyl)-L-histidyl-L-prolyl-L-isoleucine | C43H65N13O10S2

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

  • Molecular FormulaC43H65N13O10S2
  • Average mass988.187 Da
  • Monoisotopic mass987.441895 Da
  • ChemSpider ID30810327

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

L-Isoleucine, N-[[(5S,8S,11S)-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]carb onyl]-L-histidyl-L-prolyl- [ACD/Index Name]
N-({(5S,8S,11S)-8-(4-Hydroxybenzyl)-11-[(N-methylglycyl-L-arginyl)amino]-7,10-dioxo-1,2-dithia-6,9-diazacyclotridecan-5-yl}carbonyl)-L-histidyl-L-prolyl-L-isoleucin [German] [ACD/IUPAC Name]
N-({(5S,8S,11S)-8-(4-Hydroxybenzyl)-11-[(N-methylglycyl-L-arginyl)amino]-7,10-dioxo-1,2-dithia-6,9-diazacyclotridecan-5-yl}carbonyl)-L-histidyl-L-prolyl-L-isoleucine [ACD/IUPAC Name]
N-({(5S,8S,11S)-8-(4-Hydroxybenzyl)-11-[(N-méthylglycyl-L-arginyl)amino]-7,10-dioxo-1,2-dithia-6,9-diazacyclotridécan-5-yl}carbonyl)-L-histidyl-L-prolyl-L-isoleucine [French] [ACD/IUPAC Name]

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: 1.693
Molar Refractivity: 252.4±0.5 cm3
#H bond acceptors: 23
#H bond donors: 14
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: 0.34
ACD/LogD (pH 5.5): -3.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 408 Å2
Polarizability: 100.1±0.5 10-24cm3
Surface Tension: 65.8±7.0 dyne/cm
Molar Volume: 658.2±7.0 cm3

Click to predict properties on the Chemicalize site


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