Found 1 result

Search term: REABXZNZWCYJOF-MDKUUQCZSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-{[(1S,5R,8S,11S)-8-(4-Hydroxybenzyl)-12-(N-methylglycyl-L-arginyl)-7,10-dioxo-2,3-dithia-6,9,12-triazabicyclo[9.2.1]tetradec-5-yl]carbonyl}-L-histidyl-L-prolyl-L-phenylalanine | C46H61N13O10S2

N-{[(1S,5R,8S,11S)-8-(4-Hydroxybenzyl)-12-(N-methylglycyl-L-arginyl)-7,10-dioxo-2,3-dithia-6,9,12-triazabicyclo[9.2.1]tetradec-5-yl]carbonyl}-L-histidyl-L-prolyl-L-phenylalanine

  • Molecular FormulaC46H61N13O10S2
  • Average mass1020.188 Da
  • Monoisotopic mass1019.410583 Da
  • ChemSpider ID23149984

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

L-Phenylalanine, N-[[(1S,5R,8S,11S)-12-[(2S)-5-[(diaminomethylene)amino]-2-[[2-(methylamino)acetyl]amino]-1-oxopentyl]-8-[(4-hydroxyphenyl)methyl]-7,10-dioxo-2,3-dithia-6,9,12-triazabicyclo[9.2.1]tetr adec-5-yl]carbonyl]-L-histidyl-L-prolyl- [ACD/Index Name]
N-{[(1S,5R,8S,11S)-8-(4-Hydroxybenzyl)-12-(N-methylglycyl-L-arginyl)-7,10-dioxo-2,3-dithia-6,9,12-triazabicyclo[9.2.1]tetradec-5-yl]carbonyl}-L-histidyl-L-prolyl-L-phenylalanin [German] [ACD/IUPAC Name]
N-{[(1S,5R,8S,11S)-8-(4-Hydroxybenzyl)-12-(N-methylglycyl-L-arginyl)-7,10-dioxo-2,3-dithia-6,9,12-triazabicyclo[9.2.1]tetradec-5-yl]carbonyl}-L-histidyl-L-prolyl-L-phenylalanine [ACD/IUPAC Name]
N-{[(1S,5R,8S,11S)-8-(4-Hydroxybenzyl)-12-(N-méthylglycyl-L-arginyl)-7,10-dioxo-2,3-dithia-6,9,12-triazabicyclo[9.2.1]tétradéc-5-yl]carbonyl}-L-histidyl-L-prolyl-L-phénylalanine [French] [ACD/IUPAC Name]
c[Sar1-Arg2-MPc3-Tyr4-Cys5-His6-Pro7-Phe8]

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: 1.731
Molar Refractivity: 262.5±0.5 cm3
#H bond acceptors: 23
#H bond donors: 13
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -0.12
ACD/LogD (pH 5.5): -4.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 399 Å2
Polarizability: 104.0±0.5 10-24cm3
Surface Tension: 71.5±7.0 dyne/cm
Molar Volume: 657.0±7.0 cm3

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