ChemSpider 2D Image | Setmelanotide | C49H68N18O9S2

Setmelanotide

  • Molecular FormulaC49H68N18O9S2
  • Average mass1117.309 Da
  • Monoisotopic mass1116.485840 Da
  • ChemSpider ID10166169
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(4R,7S,10S,13R,16S,19R,22R)-22-{[N2-Acetyl-N5-(diaminomethylen)-L-ornithyl]amino}-13-benzyl-10-{3-[(diaminomethylen)amino]propyl}-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9, 12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-4-carboxamid [German] [ACD/IUPAC Name]
(4R,7S,10S,13R,16S,19R,22R)-22-{[N2-Acetyl-N5-(diaminomethylene)-L-ornithyl]amino}-13-benzyl-10-{3-[(diaminomethylene)amino]propyl}-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6, 9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxamide [ACD/IUPAC Name]
(4R,7S,10S,13R,16S,19R,22R)-22-{[N2-Acétyl-N5-(diaminométhylène)-L-ornithyl]amino}-13-benzyl-10-{3-[(diaminométhylène)amino]propyl}-16-(1H-imidazol-5-ylméthyl)-7-(1H-indol-3-ylméthyl)-19-méthyl-6, 9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxamide [French] [ACD/IUPAC Name]
1,2-Dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxamide, 22-[[(2S)-2-(acetylamino)-5-[(diaminomethylene)amino]-1-oxopentyl]amino]-10-[3-[(diaminomethylene)amino]propyl]-16-(1H-imidazol-5-ylmeth yl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-13-(phenylmethyl)-, (4R,7S,10S,13R,16S,19R,22R)- [ACD/Index Name]
10011
920014-72-8 [RN]
N2-acetyl-L-arginyl-L-cysteinyl-D-alanyl-L-histidyl-D-phenylalanyl-L-arginyl-Ltryptophyl- L-cysteinamide, cyclic (2-8)-disulfide
N7T15V1FUY
RM-493
setmelanotida [Spanish] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.728
Molar Refractivity: 287.8±0.5 cm3
#H bond acceptors: 27
#H bond donors: 20
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -2.36
ACD/LogD (pH 5.5): -7.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 500 Å2
Polarizability: 114.1±0.5 10-24cm3
Surface Tension: 71.4±7.0 dyne/cm
Molar Volume: 722.5±7.0 cm3

Click to predict properties on the Chemicalize site





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