1-{[(4R,7S,10S,13R,16S,19R)-19-Amino-7-(2-Amino-2-Oxoethyl)-10-(3-Amino-3-Oxopropyl)-13,16-Dibenzyl-6,9,12,15,18-Pentaoxo-1,2-Dithia-5,8,11,14,17-Pentaazacycloicosan-4-Yl]Carbonyl}Prolyl-N⁵-(Diamino Methylene)-L-Ornithylglycinamide
[CAS# 30635-27-9]

Identification

• Name: 1-{[(4R,7S,10S,13R,16S,19R)-19-Amino-7-(2-Amino-2-Oxoethyl)-10-(3-Amino-3-Oxopropyl)-13,16-Dibenzyl-6,9,12,15,18-Pentaoxo-1,2-Dithia-5,8,11,14,17-Pentaazacycloicosan-4-Yl]Carbonyl}Prolyl-N⁵-(Diamino Methylene)-L-Ornithylglycinamide
• Synonyms: 2-Phe-argipressin; Arginine vasopressin, phe(2)-
• Molecular Formula: C₄₆H₆₅N₁₅O₁₁S₂
• Molecular Weight: 1068.23
• CAS Registry Number: 30635-27-9
• SMILES: O=C(N)CNC(=O)[C@@H](NC(=O)C4N(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)Cc2ccccc2)Cc3ccccc3)CCC(=O)N)CC(=O)N)CCC4)CCC/N=C(\N)N
• InChI: 1S/C46H65N15O11S2/c47-27-23-73-74-24-33(45(72)61-18-8-14-34(61)44(71)56-28(13-7-17-53-46(51)52)39(66)54-22-37(50)64)60-43(70)32(21-36(49)63)59-40(67)29(15-16-35(48)62)55-41(68)31(20-26-11-5-2-6-12-26)58-42(69)30(57-38(27)65)19-25-9-3-1-4-10-25/h1-6,9-12,27-34H,7-8,13-24,47H2,(H2,48,62)(H2,49,63)(H2,50,64)(H,54,66)(H,55,68)(H,56,71)(H,57,65)(H,58,69)(H,59,67)(H,60,70)(H4,51,52,53)/t27-,28-,29-,30-,31+,32-,33-,34?/m0/s1
• InChIKey: ANZXJGXSHMINOI-VNFBOOGPSA-N

Properties

• Density: 1.563g/cm³ (Cal.)