2-L-phenylalanine-3-L-valine-4-L-arginine-8-L-threonine-Oxytocin
[CAS# 154445-03-1]

Identification

• Name: 2-L-phenylalanine-3-L-valine-4-L-arginine-8-L-threonine-Oxytocin
• Synonyms: (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-Amino-7-(2-Amino-2-Oxo-Ethyl)-10-(3-Guanidinopropyl)-13-Isopropyl-6,9,12,15,18-Pentaoxo-16-(Phenylmethyl)1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[(1R,2R)-1-[(2-Amino-2-Oxo-Ethyl)Carbamoyl]-2-Hydroxy-Propyl]Pyrrolidine-2-Carboxamide; (2S)-1-[[(4R,7S,10S,13S,16S,19R)-19-Amino-7-(2-Amino-2-Oxoethyl)-10-(3-Guanidinopropyl)-13-Isopropyl-6,9,12,15,18-Pentaoxo-16-(Phenylmethyl)-1,2-Dithia-5,8,11,14,17-Pentazacycloicos-4-Yl]-Oxomethyl]-N-[(1R,2R)-1-[[(2-Amino-2-Oxoethyl)Amino]-Oxomethyl]-2-Hydroxypropyl]-2-Pyrrolidinecarboxamide; (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-Amino-7-(2-Amino-2-Keto-Ethyl)-16-(Benzyl)-10-(3-Guanidinopropyl)-13-Isopropyl-6,9,12,15,18-Pentaketo-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[(1R,2R)-1-[(2-Amino-2-Keto-Ethyl)Carbamoyl]-2-Hydroxy-Propyl]Pyrrolidine-2-Carboxamide
• Molecular Formula: C₄₁H₆₄N₁₄O₁₁S₂
• Molecular Weight: 993.16
• CAS Registry Number: 154445-03-1
• SMILES: [C@@H]1(N(CCC1)C(=O)[C@H]2NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CSSC2)CC3=CC=CC=C3)C(C)C)CCCN=C(N)N)CC(=O)N)C(=O)N[C@H]([C@H](O)C)C(=O)NCC(=O)N
• InChI: 1S/C41H64N14O11S2/c1-20(2)31-39(65)49-24(11-7-13-47-41(45)46)34(60)51-26(16-29(43)57)35(61)52-27(19-68-67-18-23(42)33(59)50-25(36(62)53-31)15-22-9-5-4-6-10-22)40(66)55-14-8-12-28(55)37(63)54-32(21(3)56)38(64)48-17-30(44)58/h4-6,9-10,20-21,23-28,31-32,56H,7-8,11-19,42H2,1-3H3,(H2,43,57)(H2,44,58)(H,48,64)(H,49,65)(H,50,59)(H,51,60)(H,52,61)(H,53,62)(H,54,63)(H4,45,46,47)/t21-,23+,24+,25+,26+,27+,28+,31+,32-/m1/s1
• InChIKey: DTNQMGKQKUUXKP-PDZKQJQOSA-N

Properties

• Density: 1.57g/cm³ (Cal.)