1-(3-Mercapto-L-valine)-2-L-leucine-Oxytocin
[CAS# 68974-28-7]

Identification

• Name: 1-(3-Mercapto-L-valine)-2-L-leucine-Oxytocin
• Synonyms: 1-[(4R,7S,10S,16S,19R)-19-Amino-7-(2-Amino-2-Oxo-Ethyl)-10-(3-Amino-3-Oxo-Propyl)-16-Isobutyl-20,20-Dimethyl-6,9,12,15,18-Pentaoxo-13-Sec-Butyl-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[(1S)-1-[(2-Amino-2-Oxo-Ethyl)Carbamoyl]-3-Methyl-Butyl]Pyrrolidine-2-Carboxamide; 1-[[(4R,7S,10S,16S,19R)-19-Amino-7-(2-Amino-2-Oxoethyl)-10-(3-Amino-3-Oxopropyl)-16-Isobutyl-20,20-Dimethyl-6,9,12,15,18-Pentaoxo-13-Sec-Butyl-1,2-Dithia-5,8,11,14,17-Pentazacycloicos-4-Yl]-Oxomethyl]-N-[(1S)-1-[[(2-Amino-2-Oxoethyl)Amino]-Oxomethyl]-3-Methylbutyl]-2-Pyrrolidinecarboxamide; 1-[(4R,7S,10S,16S,19R)-19-Amino-7-(2-Amino-2-Keto-Ethyl)-10-(3-Amino-3-Keto-Propyl)-16-Isobutyl-6,9,12,15,18-Pentaketo-20,20-Dimethyl-13-Sec-Butyl-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[(1S)-1-[(2-Amino-2-Keto-Ethyl)Carbamoyl]-3-Methyl-Butyl]Pyrrolidine-2-Carboxamide
• Molecular Formula: C₄₂H₇₂N₁₂O₁₁S₂
• Molecular Weight: 985.22
• CAS Registry Number: 68974-28-7
• SMILES: [C@@H]1(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H](NC(=O)[C@@H](N)C(SSC1)(C)C)CC(C)C)[C@H](CC)C)CCC(=O)N)CC(=O)N)C(=O)N2C(C(=O)N[C@H](C(=O)NCC(=O)N)CC(C)C)CCC2
• InChI: 1S/C42H72N12O11S2/c1-9-22(6)32-39(63)48-23(12-13-29(43)55)35(59)49-26(17-30(44)56)36(60)52-27(19-66-67-42(7,8)33(46)40(64)51-25(16-21(4)5)37(61)53-32)41(65)54-14-10-11-28(54)38(62)50-24(15-20(2)3)34(58)47-18-31(45)57/h20-28,32-33H,9-19,46H2,1-8H3,(H2,43,55)(H2,44,56)(H2,45,57)(H,47,58)(H,48,63)(H,49,59)(H,50,62)(H,51,64)(H,52,60)(H,53,61)/t22-,23-,24-,25-,26-,27-,28?,32?,33+/m0/s1
• InChIKey: VYJJNCPBSHEQPK-PUNYTLGJSA-N

Properties

• Density: 1.194g/cm³ (Cal.)
• Boiling point: 1433.405°C at 760 mmHg (Cal.)
• Flash point: 820.693°C (Cal.)