N-[(1-Sulfanylcyclohexyl)acetyl]-D-isoleucyl-L-phenylalanyl-L-asparaginyl-3-thioxo-L-alanyl-L-prolyl-N⁵-(diaminomethylene)-L-ornithyl-N-(2-aminobutanoyl)glycinamide
[CAS# 88686-52-6]

Identification

• Name: N-[(1-Sulfanylcyclohexyl)acetyl]-D-isoleucyl-L-phenylalanyl-L-asparaginyl-3-thioxo-L-alanyl-L-prolyl-N⁵-(diaminomethylene)-L-ornithyl-N-(2-aminobutanoyl)glycinamide
• Synonyms: 1-(β-Mercapto-β,β-cyclopentamethylenepropionic acid)-2-ile-4-abu-argipressin; Arginine vasopressin,β-mercapto-β,β-cyclopentamethylenepropionic acid(1)-ile(2)-abu(4)-
• Molecular Formula: C₄₇H₇₃N₁₃O₁₀S₂
• Molecular Weight: 1044.29
• CAS Registry Number: 88686-52-6
• SMILES: O=C(N[C@H](C(=O)NCC(=O)NC(=O)C(N)CC)CCC/N=C(\N)N)[C@H]3N(C(=O)[C@H](C=S)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CC1(S)CCCCC1)[C@H](C)CC)Cc2ccccc2)CC(=O)N)CCC3
• InChI: 1S/C47H73N13O10S2/c1-4-27(3)38(58-36(62)24-47(72)18-10-7-11-19-47)44(69)56-31(22-28-14-8-6-9-15-28)41(66)55-32(23-35(49)61)42(67)57-33(26-71)45(70)60-21-13-17-34(60)43(68)54-30(16-12-20-52-46(50)51)40(65)53-25-37(63)59-39(64)29(48)5-2/h6,8-9,14-15,26-27,29-34,38,72H,4-5,7,10-13,16-25,48H2,1-3H3,(H2,49,61)(H,53,65)(H,54,68)(H,55,66)(H,56,69)(H,57,67)(H,58,62)(H4,50,51,52)(H,59,63,64)/t27-,29?,30+,31+,32+,33+,34+,38-/m1/s1
• InChIKey: KCDXMAZNNZDJDC-UGTPRSSHSA-N

Properties

• Density: 1.433g/cm³ (Cal.)