beta-Mercapto-beta,beta-Cyclopentamethylene-Propionyl-D-Ile-Phe-Ile-Asn-Cys-Pro-Arg-Ala-NH2
[CAS# 114455-29-7]

Identification

• Name: beta-Mercapto-beta,beta-Cyclopentamethylene-Propionyl-D-Ile-Phe-Ile-Asn-Cys-Pro-Arg-Ala-NH2
• Synonyms: (D(CH2)51,D-ILE2,ILE4,ARG8,ALA-NH29)-VASOPRESSIN; 1-({(10S,13R,19R,22R)-13-(2-Amino-2-oxoethyl)-19-benzyl-16-[(2S)-2-butanyl]-22-sec-butyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentaazaspiro[5.19]pentacos-10-yl}carbonyl)-L-prolyl-L-arginy l-L-alaninamid; 1-({(10S,13R,19R,22R)-13-(2-Amino-2-oxoethyl)-19-benzyl-16-[(2S)-2-butanyl]-22-sec-butyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentaazaspiro[5.19]pentacos-10-yl}carbonyl)-L-prolyl-L-arginy l-L-alaninamide
• Molecular Formula: C₅₀H₇₉N₁₃O₁₀S₂
• Molecular Weight: 1086.37
• CAS Registry Number: 114455-29-7
• SMILES: CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(=O)NC(C(=O)N[C@@H](C(=O)N[C@H](CSSC2(CCCCC2)CC(=O)N1)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N)CC(=O)N)[C@@H](C)CC)Cc4ccccc4
• InChI: 1S/C50H79N13O10S2/c1-6-28(3)39-46(71)58-33(24-31-16-10-8-11-17-31)44(69)62-40(29(4)7-2)47(72)59-34(25-37(51)64)43(68)60-35(27-74-75-50(26-38(65)61-39)20-12-9-13-21-50)48(73)63-23-15-19-36(63)45(70)57-32(18-14-22-55-49(53)54)42(67)56-30(5)41(52)66/h8,10-11,16-17,28-30,32-36,39-40H,6-7,9,12-15,18-27H2,1-5H3,(H2,51,64)(H2,52,66)(H,56,67)(H,57,70)(H,58,71)(H,59,72)(H,60,68)(H,61,65)(H,62,69)(H4,53,54,55)/t28-,29+,30+,32+,33-,34-,35-,36+,39-,40?/m1/s1
• InChIKey: KMCKIEDFUPSBKT-BXLSUPIYSA-N

Properties

• Density: 1.4±0.1g/cm³ (Cal.)
• Refractive index: 1.668 (Cal.)