1'-(1'-Methyl-4'-Thiopiperidine)Acetic Acid-Oxytocin
[CAS# 113789-44-9]

Identification

• Name: 1'-(1'-Methyl-4'-Thiopiperidine)Acetic Acid-Oxytocin
• Synonyms: (2S)-1-[(10R,13S,16S,22S)-13-(2-Amino-2-Oxo-Ethyl)-16-(3-Amino-3-Oxo-Propyl)-22-[(4-Hydroxyphenyl)Methyl]-3-Methyl-12,15,18,21,24-Pentaoxo-19-Sec-Butyl-7,8-Dithia-3,11,14,17,20,23-Hexazaspiro[5.19]Pentacosane-10-Carbonyl]-N-[(1S)-1-[(2-Amino-2-Oxo-Ethyl)Carbamoyl]-3-Methyl-Butyl]Pyrrolidine-2-Carboxamide; (2S)-N-[(1S)-1-[[(2-Amino-2-Oxoethyl)Amino]-Oxomethyl]-3-Methylbutyl]-1-[[(10R,13S,16S,22S)-13-(2-Amino-2-Oxoethyl)-16-(3-Amino-3-Oxopropyl)-22-[(4-Hydroxyphenyl)Methyl]-3-Methyl-12,15,18,21,24-Pentaoxo-19-Sec-Butyl-7,8-Dithia-3,11,14,17,20,23-Hexazaspiro[5.19]Pentacosan-10-Yl]-Oxomethyl]-2-Pyrrolidinecarboxamide; (2S)-1-[(10R,13S,16S,22S)-13-(2-Amino-2-Keto-Ethyl)-16-(3-Amino-3-Keto-Propyl)-22-(4-Hydroxybenzyl)-12,15,18,21,24-Pentaketo-3-Methyl-19-Sec-Butyl-7,8-Dithia-3,11,14,17,20,23-Hexazaspiro[5.19]Pentacosane-10-Carbonyl]-N-[(1S)-1-[(2-Amino-2-Keto-Ethyl)Carbamoyl]-3-Methyl-Butyl]Pyrrolidine-2-Carboxamide
• Molecular Formula: C₄₈H₇₄N₁₂O₁₂S₂
• Molecular Weight: 1075.31
• CAS Registry Number: 113789-44-9
• SMILES: [C@@H]1(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H](NC(=O)CC2(SSC1)CCN(CC2)C)CC3=CC=C(O)C=C3)[C@H](CC)C)CCC(=O)N)CC(=O)N)C(=O)N4[C@H](C(=O)N[C@H](C(=O)NCC(=O)N)CC(C)C)CCC4
• InChI: 1S/C48H74N12O12S2/c1-6-27(4)40-46(71)54-30(13-14-36(49)62)42(67)55-33(22-37(50)63)43(68)57-34(47(72)60-17-7-8-35(60)45(70)56-31(20-26(2)3)41(66)52-24-38(51)64)25-73-74-48(15-18-59(5)19-16-48)23-39(65)53-32(44(69)58-40)21-28-9-11-29(61)12-10-28/h9-12,26-27,30-35,40,61H,6-8,13-25H2,1-5H3,(H2,49,62)(H2,50,63)(H2,51,64)(H,52,66)(H,53,65)(H,54,71)(H,55,67)(H,56,70)(H,57,68)(H,58,69)/t27-,30-,31-,32-,33-,34-,35-,40?/m0/s1
• InChIKey: KCJUGLUYVHOSJK-DCFRFDPNSA-N