3-Mercapto-3-Methyl-Butyryl-Tyr-Phe-Val-Asn-Cys-Pro-D-Arg-Gly-NH2
[CAS# 64158-84-5]

Identification

• Name: 3-Mercapto-3-Methyl-Butyryl-Tyr-Phe-Val-Asn-Cys-Pro-D-Arg-Gly-NH2
• Synonyms: N-[1-[(2-Amino-2-Oxo-Ethyl)Carbamoyl]-4-Guanidino-Butyl]-1-[7-(2-Amino-2-Oxo-Ethyl)-16-[(4-Hydroxyphenyl)Methyl]-10-Isopropyl-20,20-Dimethyl-6,9,12,15,18-Pentaoxo-13-(Phenylmethyl)1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]Pyrrolidine-2-Carboxamide; N-[1-[[(2-Amino-2-Oxoethyl)Amino]-Oxomethyl]-4-Guanidinobutyl]-1-[[7-(2-Amino-2-Oxoethyl)-16-[(4-Hydroxyphenyl)Methyl]-10-Isopropyl-20,20-Dimethyl-6,9,12,15,18-Pentaoxo-13-(Phenylmethyl)-1,2-Dithia-5,8,11,14,17-Pentazacycloicos-4-Yl]-Oxomethyl]-2-Pyrrolidinecarboxamide; 1-[7-(2-Amino-2-Keto-Ethyl)-13-(Benzyl)-16-(4-Hydroxybenzyl)-10-Isopropyl-6,9,12,15,18-Pentaketo-20,20-Dimethyl-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[1-[(2-Amino-2-Keto-Ethyl)Carbamoyl]-4-Guanidino-Butyl]Pyrrolidine-2-Carboxamide
• Molecular Formula: C₄₈H₆₉N₁₃O₁₁S₂
• Molecular Weight: 1068.27
• CAS Registry Number: 64158-84-5
• SMILES: C4=C(CC1NC(=O)C(NC(=O)CC(SSCC(NC(=O)C(NC(=O)C(NC1=O)C(C)C)CC(=O)N)C(=O)N2C(CCC2)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)(C)C)CC3=CC=C(O)C=C3)C=CC=C4
• InChI: 1S/C48H69N13O11S2/c1-26(2)39-45(71)58-33(22-36(49)63)42(68)59-34(46(72)61-19-9-13-35(61)44(70)56-30(12-8-18-53-47(51)52)40(66)54-24-37(50)64)25-73-74-48(3,4)23-38(65)55-31(21-28-14-16-29(62)17-15-28)41(67)57-32(43(69)60-39)20-27-10-6-5-7-11-27/h5-7,10-11,14-17,26,30-35,39,62H,8-9,12-13,18-25H2,1-4H3,(H2,49,63)(H2,50,64)(H,54,66)(H,55,65)(H,56,70)(H,57,67)(H,58,71)(H,59,68)(H,60,69)(H4,51,52,53)
• InChIKey: CKIJDBDQGBFBFJ-UHFFFAOYSA-N

Properties

• Density: 1.476g/cm³ (Cal.)