1-{[(10S,13S,16S,19R,22R)-13-(2-Amino-2-Oxoethyl)-19-Benzyl-22-(4-Ethoxybenzyl)-16-Isopropyl-12,15,18,21,24-Pentaoxo-3,7,8-Trithia-11,14,17,20,23-Pentaazaspiro[5.19]Pentacos-10-Yl]Carbonyl}-L-Prolyl-N ⁵-(Diaminomethylene)-L-Ornithylglycinamide
[CAS# 133073-76-4]

Identification

• Name: 1-{[(10S,13S,16S,19R,22R)-13-(2-Amino-2-Oxoethyl)-19-Benzyl-22-(4-Ethoxybenzyl)-16-Isopropyl-12,15,18,21,24-Pentaoxo-3,7,8-Trithia-11,14,17,20,23-Pentaazaspiro[5.19]Pentacos-10-Yl]Carbonyl}-L-Prolyl-N ⁵-(Diaminomethylene)-L-Ornithylglycinamide
• Synonyms: 1-(4-Thio-4-tetrahydrothiopyranoacetic acid)-2-(O-Et-tyr)-4-val-arginine vasopressin; Argipressin, 1-(4-thio-4-tetrahydrothiopyranoacetic acid)-O-ethyltyrosyl(2)-valine(4)-
• Molecular Formula: C₅₂H₇₅N₁₃O₁₁S₃
• Molecular Weight: 1154.43
• CAS Registry Number: 133073-76-4
• SMILES: O=C(N)CNC(=O)[C@@H](NC(=O)[C@H]5N(C(=O)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CC2(SSC1)CCSCC2)Cc3ccc(OCC)cc3)Cc4ccccc4)C(C)C)CC(=O)N)CCC5)CCC/N=C(\N)N
• InChI: 1S/C52H75N13O11S3/c1-4-76-33-16-14-32(15-17-33)25-35-45(70)61-36(24-31-10-6-5-7-11-31)47(72)64-43(30(2)3)49(74)62-37(26-40(53)66)46(71)63-38(29-78-79-52(27-42(68)59-35)18-22-77-23-19-52)50(75)65-21-9-13-39(65)48(73)60-34(12-8-20-57-51(55)56)44(69)58-28-41(54)67/h5-7,10-11,14-17,30,34-39,43H,4,8-9,12-13,18-29H2,1-3H3,(H2,53,66)(H2,54,67)(H,58,69)(H,59,68)(H,60,73)(H,61,70)(H,62,74)(H,63,71)(H,64,72)(H4,55,56,57)/t34-,35+,36+,37-,38+,39-,43-/m0/s1
• InChIKey: IVFCKZITWJHBQS-QHFPGTOQSA-N

Properties

• Density: 1.473g/cm³ (Cal.)
• Refractive index: 1.688 (Cal.)