N-[5-Amino-1-[(2-Amino-2-Oxoethyl)Amino]-1-Oxopentan-2-Yl]-1-[7-(2-Amino-2-Oxoethyl)-10-(3-Amino-3-Oxopropyl)-13-Butan-2-Yl-16-[(4-Ethoxyphenyl)Methyl]-20,20-Diethyl-6,9,12,15,18-Pentaoxo1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]Pyrrolidine-2-Carboxamide
[CAS# 77327-44-7]

Identification

• Name: N-[5-Amino-1-[(2-Amino-2-Oxoethyl)Amino]-1-Oxopentan-2-Yl]-1-[7-(2-Amino-2-Oxoethyl)-10-(3-Amino-3-Oxopropyl)-13-Butan-2-Yl-16-[(4-Ethoxyphenyl)Methyl]-20,20-Diethyl-6,9,12,15,18-Pentaoxo1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]Pyrrolidine-2-Carboxamide
• Synonyms: N-[4-Amino-1-[(2-Amino-2-Oxo-Ethyl)Carbamoyl]Butyl]-1-[7-(2-Amino-2-Oxo-Ethyl)-10-(3-Amino-3-Oxo-Propyl)-16-[(4-Ethoxyphenyl)Methyl]-20,20-Diethyl-6,9,12,15,18-Pentaoxo-13-Sec-Butyl-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]Pyrrolidine-2-Carboxamide; N-[4-Amino-1-[[(2-Amino-2-Oxoethyl)Amino]-Oxomethyl]Butyl]-1-[[7-(2-Amino-2-Oxoethyl)-10-(3-Amino-3-Oxopropyl)-16-[(4-Ethoxyphenyl)Methyl]-20,20-Diethyl-6,9,12,15,18-Pentaoxo-13-Sec-Butyl-1,2-Dithia-5,8,11,14,17-Pentazacycloicos-4-Yl]-Oxomethyl]-2-Pyrrolidinecarboxamide; N-[4-Amino-1-[(2-Amino-2-Keto-Ethyl)Carbamoyl]Butyl]-1-[7-(2-Amino-2-Keto-Ethyl)-10-(3-Amino-3-Keto-Propyl)-16-(4-Ethoxybenzyl)-20,20-Diethyl-6,9,12,15,18-Pentaketo-13-Sec-Butyl-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]Pyrrolidine-2-Carboxamide
• Molecular Formula: C₄₈H₇₆N₁₂O₁₂S₂
• Molecular Weight: 1077.32
• CAS Registry Number: 77327-44-7
• SMILES: C3=C(CC1NC(=O)CC(SSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(CC)C)CCC(=O)N)CC(=O)N)C(=O)N2C(C(=O)NC(C(=O)NCC(=O)N)CCCN)CCC2)(CC)CC)C=CC(=C3)OCC
• InChI: 1S/C48H76N12O12S2/c1-6-27(5)40-46(70)56-31(18-19-36(50)61)42(66)57-33(23-37(51)62)43(67)58-34(47(71)60-21-11-13-35(60)45(69)55-30(12-10-20-49)41(65)53-25-38(52)63)26-73-74-48(7-2,8-3)24-39(64)54-32(44(68)59-40)22-28-14-16-29(17-15-28)72-9-4/h14-17,27,30-35,40H,6-13,18-26,49H2,1-5H3,(H2,50,61)(H2,51,62)(H2,52,63)(H,53,65)(H,54,64)(H,55,69)(H,56,70)(H,57,66)(H,58,67)(H,59,68)
• InChIKey: UYGMRHUEMYYFAR-UHFFFAOYSA-N

Properties

• Density: 1.214g/cm³ (Cal.)
• Boiling point: 1500.972°C at 760 mmHg (Cal.)
• Flash point: 861.556°C (Cal.)