1-{[(4R,7S,10S,13R,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-methoxybenzyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-y l]carbonyl}-L-prolyl-L-lysylglycinamide
[CAS# 88210-91-7]

Identification

• Name: 1-{[(4R,7S,10S,13R,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-methoxybenzyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-y l]carbonyl}-L-prolyl-L-lysylglycinamide
• Synonyms: 1-Penicillamine-2-O-methyltyrosyl-8-lysine-vasopressin; 1-Penicillamine-2-O-metyr-8-lys-vasopressin; Peme-lvp
• Molecular Formula: C₄₉H₇₁N₁₃O₁₂S₂
• Molecular Weight: 1098.30
• CAS Registry Number: 88210-91-7
• 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)C(SSC1)(C)C)Cc2ccc(OC)cc2)Cc3ccccc3)CCC(=O)N)CC(=O)N)CCC4)CCCCN
• InChI: 1S/C49H71N13O12S2/c1-49(2)40(54)47(72)60-33(23-28-14-16-29(74-3)17-15-28)44(69)58-32(22-27-10-5-4-6-11-27)43(68)56-31(18-19-37(51)63)42(67)59-34(24-38(52)64)45(70)61-35(26-75-76-49)48(73)62-21-9-13-36(62)46(71)57-30(12-7-8-20-50)41(66)55-25-39(53)65/h4-6,10-11,14-17,30-36,40H,7-9,12-13,18-26,50,54H2,1-3H3,(H2,51,63)(H2,52,64)(H2,53,65)(H,55,66)(H,56,68)(H,57,71)(H,58,69)(H,59,67)(H,60,72)(H,61,70)/t30-,31-,32+,33-,34-,35-,36-,40+/m0/s1
• InChIKey: WWKMYTLSFVWGQW-ODCMVIPNSA-N

Properties

• Density: 1.263g/cm³ (Cal.)
• Boiling point: 1557.593°C at 760 mmHg (Cal.)
• Flash point: 895.799°C (Cal.)