1-{[(4R,7S,10S,13R,16S,19R)-19-Amino-7-(2-Amino-2-Oxoethyl)-13-Benzyl-16-(4-Hydroxybenzyl)-10-Isopropyl-6,9,12,15,18-Pentaoxo-1,2-Dithia-5,8,11,14,17-Pentaazacycloicosan-4-Yl]Carbonyl}-L-Prolyl-N⁵-( Diaminomethylene)-D-Ornithylglycinamide
[CAS# 52049-52-2]

Identification

• Name: 1-{[(4R,7S,10S,13R,16S,19R)-19-Amino-7-(2-Amino-2-Oxoethyl)-13-Benzyl-16-(4-Hydroxybenzyl)-10-Isopropyl-6,9,12,15,18-Pentaoxo-1,2-Dithia-5,8,11,14,17-Pentaazacycloicosan-4-Yl]Carbonyl}-L-Prolyl-N⁵-( Diaminomethylene)-D-Ornithylglycinamide
• Synonyms: 4-Val-argipressin; Arginine vasopressin, val(4)-
• Molecular Formula: C₄₆H₆₆N₁₄O₁₁S₂
• Molecular Weight: 1055.23
• CAS Registry Number: 52049-52-2
• SMILES: O=C(N)CNC(=O)[C@H](NC(=O)[C@H]4N(C(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CSSC1)Cc2ccc(O)cc2)Cc3ccccc3)C(C)C)CC(=O)N)CCC4)CCC/N=C(\N)N
• InChI: 1S/C46H66N14O11S2/c1-24(2)37-44(70)57-32(20-35(48)62)41(67)58-33(45(71)60-17-7-11-34(60)43(69)54-29(10-6-16-52-46(50)51)39(65)53-21-36(49)63)23-73-72-22-28(47)38(64)55-30(19-26-12-14-27(61)15-13-26)40(66)56-31(42(68)59-37)18-25-8-4-3-5-9-25/h3-5,8-9,12-15,24,28-34,37,61H,6-7,10-11,16-23,47H2,1-2H3,(H2,48,62)(H2,49,63)(H,53,65)(H,54,69)(H,55,64)(H,56,66)(H,57,70)(H,58,67)(H,59,68)(H4,50,51,52)/t28-,29+,30-,31+,32-,33-,34-,37-/m0/s1
• InChIKey: JITASQOSGITBPR-TXLSFGJLSA-N

Properties

• Density: 1.54g/cm³ (Cal.)