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N-Acetyl-Phe-Octreotide Trifluoroacetic Acid Salt

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For Research Use Only | Not For Clinical Use
CATAPS002454
IUPAC Name(4R,7S,10S,16S,19R)-19-[[(3S)-3-acetamido-3-phenyl-propanoyl]amino]-10-(4-aminobutyl)-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[C@H](NC(=O)C)c2ccccc2)C(=O)N[C@@H](Cc3ccccc3)C(=O)NC(Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCCCN)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)59-50(71)43-28-74-73-27-42(55-44(66)24-38(54-31(3)65)33-16-8-5-9-17-33)49(70)57-39(22-32-14-6-4-7-15-32)47(68)58-40(23-34-25-53-36-19-11-10-18-35(34)36)48(69)56-37(20-12-13-21-52)46(67)61-45(30(2)64)51(72)60-43
Accurate Mass1060.451
FormatNeat
SubcategoryEnzyme inhibitors
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