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N-Acetyl-Lys-Octreotide Trifluoroacetic Acid Salt

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For Research Use Only | Not For Clinical Use
CATAPS002453
IUPAC Name(4R,7S,10S,16S,19R)-10-(4-acetamidobutyl)-19-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide;2,2,2-trifluoroacetic acid
Molecular Weight1061.284
Molecular FormulaC51H68N10O11S2.xC2HF3O2
Canonical SMILESC[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)C(=O)NC(Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCCCNC(=O)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1.OC(=O)C(F)(F)F
InChIInChI=1S/C51H68N10O11S2.C2HF3O2/c1-29(63)41(26-62)58-50(71)43-28-74-73-27-42(59-45(66)36(52)22-32-14-6-4-7-15-32)49(70)56-39(23-33-16-8-5-9-17-33)47(68)57-40(24-34-25-54-37-19-11-10-18-35(34)37)48(69)55-38(20-12-13-21-53-31(3)65)46(67)61-44(30(2)64)51(72)60-43
Accurate Mass1060.451
FormatNeat
SubcategoryEnzyme inhibitors
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