2-L-phenylalanine-4-L-arginine-8-L-lysine-Oxytocin
[CAS# 111317-91-0]

Identification

• Name: 2-L-phenylalanine-4-L-arginine-8-L-lysine-Oxytocin
• Synonyms: (2S)-N-[(1S)-5-Amino-1-[(2-Amino-2-Oxo-Ethyl)Carbamoyl]Pentyl]-1-[(4R,7S,10S,16S,19R)-19-Amino-7-(2-Amino-2-Oxo-Ethyl)-10-(3-Guanidinopropyl)-6,9,12,15,18-Pentaoxo-16-(Phenylmethyl)-13-Sec-Butyl-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]Pyrrolidine-2-Carboxamide; (2S)-N-[(1S)-5-Amino-1-[[(2-Amino-2-Oxoethyl)Amino]-Oxomethyl]Pentyl]-1-[[(4R,7S,10S,16S,19R)-19-Amino-7-(2-Amino-2-Oxoethyl)-10-(3-Guanidinopropyl)-6,9,12,15,18-Pentaoxo-16-(Phenylmethyl)-13-Sec-Butyl-1,2-Dithia-5,8,11,14,17-Pentazacycloicos-4-Yl]-Oxomethyl]-2-Pyrrolidinecarboxamide; (2S)-1-[(4R,7S,10S,16S,19R)-19-Amino-7-(2-Amino-2-Keto-Ethyl)-16-(Benzyl)-10-(3-Guanidinopropyl)-6,9,12,15,18-Pentaketo-13-Sec-Butyl-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[(1S)-5-Amino-1-[(2-Amino-2-Keto-Ethyl)Carbamoyl]Pentyl]Pyrrolidine-2-Carboxamide
• Molecular Formula: C₄₄H₇₁N₁₅O₁₀S₂
• Molecular Weight: 1034.26
• CAS Registry Number: 111317-91-0
• SMILES: [C@@H]1(N(CCC1)C(=O)[C@H]2NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H](NC(=O)[C@@H](N)CSSC2)CC3=CC=CC=C3)[C@H](CC)C)CCCN=C(N)N)CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N
• InChI: 1S/C44H71N15O10S2/c1-3-24(2)35-42(68)54-28(14-9-17-51-44(49)50)38(64)56-30(20-33(47)60)39(65)57-31(23-71-70-22-26(46)36(62)55-29(40(66)58-35)19-25-11-5-4-6-12-25)43(69)59-18-10-15-32(59)41(67)53-27(13-7-8-16-45)37(63)52-21-34(48)61/h4-6,11-12,24,26-32,35H,3,7-10,13-23,45-46H2,1-2H3,(H2,47,60)(H2,48,61)(H,52,63)(H,53,67)(H,54,68)(H,55,62)(H,56,64)(H,57,65)(H,58,66)(H4,49,50,51)/t24-,26-,27-,28-,29-,30-,31-,32-,35?/m0/s1
• InChIKey: ABKBWHGCQCOZPM-YHDADAAYSA-N

Properties

• Density: 1.519g/cm³ (Cal.)