N-[5-Amino-1-[(2-Amino-2-Oxoethyl)Amino]-1-Oxopentan-2-Yl]-1-[7-(2-Amino-2-Oxoethyl)-16-[(4-Ethoxyphenyl)Methyl]-6,9,12,15,18-Pentaoxo-13-(Phenylmethyl)-10-Propan-2-Yl1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]Pyrrolidine-2-Carboxamide
[CAS# 131483-45-9]

Identification

• Name: N-[5-Amino-1-[(2-Amino-2-Oxoethyl)Amino]-1-Oxopentan-2-Yl]-1-[7-(2-Amino-2-Oxoethyl)-16-[(4-Ethoxyphenyl)Methyl]-6,9,12,15,18-Pentaoxo-13-(Phenylmethyl)-10-Propan-2-Yl1,2-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)-16-[(4-Ethoxyphenyl)Methyl]-10-Isopropyl-6,9,12,15,18-Pentaoxo-13-(Phenylmethyl)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)-16-[(4-Ethoxyphenyl)Methyl]-10-Isopropyl-6,9,12,15,18-Pentaoxo-13-(Phenylmethyl)-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)-13-(Benzyl)-16-(4-Ethoxybenzyl)-10-Isopropyl-6,9,12,15,18-Pentaketo-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]Pyrrolidine-2-Carboxamide
• Molecular Formula: C₄₇H₆₇N₁₁O₁₁S₂
• Molecular Weight: 1026.23
• CAS Registry Number: 131483-45-9
• SMILES: C4=C(CC1NC(=O)C(NC(=O)CCSSCC(NC(=O)C(NC(=O)C(NC1=O)C(C)C)CC(=O)N)C(=O)N2C(C(=O)NC(C(=O)NCC(=O)N)CCCN)CCC2)CC3=CC=C(OCC)C=C3)C=CC=C4
• InChI: 1S/C47H67N11O11S2/c1-4-69-30-16-14-29(15-17-30)23-32-42(63)54-33(22-28-10-6-5-7-11-28)44(65)57-40(27(2)3)46(67)55-34(24-37(49)59)43(64)56-35(26-71-70-21-18-39(61)52-32)47(68)58-20-9-13-36(58)45(66)53-31(12-8-19-48)41(62)51-25-38(50)60/h5-7,10-11,14-17,27,31-36,40H,4,8-9,12-13,18-26,48H2,1-3H3,(H2,49,59)(H2,50,60)(H,51,62)(H,52,61)(H,53,66)(H,54,63)(H,55,67)(H,56,64)(H,57,65)
• InChIKey: WLQJFWPASSMHTA-UHFFFAOYSA-N

Properties

• Density: 1.25g/cm³ (Cal.)
• Boiling point: 1469.767°C at 760 mmHg (Cal.)
• Flash point: 842.685°C (Cal.)