Linaclotide-d4

• CAT Number: R061937
• CAS Number: NA
• Molecular Formula: C₅₉H₇₅D₄N₁₅O₂₁S₆
• Molecular Weight: 1530.76
• Purity: ≥95%
• Synonyms: L-Cysteinyl-L-cysteinyl-L-α-glutamyl-L-tyrosyl-L-cysteinyl-L-cysteinyl-L-asparaginyl-L-prolyl-L-alanyl-d4-L-cysteinyl-L-threonylglycyl-L-cysteinyl-L-tyrosine Cyclic (1→6),(2→10),(5→13)-Tris(disulfide); 11: PN: WO2008151257 SEQID: 55 claimed protein-d
• Storage: -20°C
• IUPAC Name: (2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27R,30S,33R,38R)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-4-deuterio-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-4-(trideuteriomethyl)-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• InChI: InChI=1S/C59H79N15O21S6/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,81)(H,94,95)/t26-,27+,32-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,46?/m0/s1/i1D3,26D
• InChIKey: KXGCNMMJRFDFNR-JVHSGDSASA-N
• SMILES: [2H][C@@]1(C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)CNC(=O)C(NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)N)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N1)CC(=O)N)CC6=CC=C(C=C6)O)CCC(=O)O)C([2H])([2H])[2H]

Linaclotide-d4 is a deuterated form of the peptide drug linaclotide, where four hydrogen atoms are replaced with deuterium. This isotopically labeled compound is crucial in pharmaceutical research for studying the pharmacokinetics, metabolism, and stability of linaclotide, which is used to treat conditions like irritable bowel syndrome with constipation (IBS-C). The incorporation of deuterium atoms allows for precise tracking and analysis in mass spectrometry, making it an invaluable tool for understanding the drug’s behavior in biological systems. Researchers use Linaclotide-d4 to explore its absorption, distribution, metabolism, and excretion (ADME) profiles, which aids in optimizing the therapeutic efficacy and safety of linaclotide-based treatments.