4-{2-[6-amino-2-(2-{[(15Z)-20-{2-[2-(2-{2-[5-carbamimidamido-2-(5-carbamimidamido-2-acetamidopentanamido)pentanamido]-3-phenylpropanamido}-3-phenylpropanamido)acetamido]-3-methylpentanamido}-8-(carbamoylmethyl)-5-(1-hydroxyethyl)-11,20-dimethyl-2-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetraazacyclohenicos-15-en-11-yl]formamido}-4-methylpentanamido)hexanamido]-3-hydroxybutanamido}-4-{[1-({[(2-carbamoyl-1-carboxyethyl)carbamoyl]methyl}carbamoyl)-3-carboxypropyl]carbamoyl}butanoic acid

CAS: 1652561-87-9

Formula: C100H159N27O28

SMILES: CCC(C)C(NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(C)=O)C(=O)NC1(C)CCCC=C/CCCC(C)(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC1=O)C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(O)=O)C(=O)NCC(=O)NC(CC(N)=O)C(O)=O

IUPAC: 4-{2-[6-amino-2-(2-{[(15Z)-20-{2-[2-(2-{2-[5-carbamimidamido-2-(5-carbamimidamido-2-acetamidopentanamido)pentanamido]-3-phenylpropanamido}-3-phenylpropanamido)acetamido]-3-methylpentanamido}-8-(carbamoylmethyl)-5-(1-hydroxyethyl)-11,20-dimethyl-2-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetraazacyclohenicos-15-en-11-yl]formamido}-4-methylpentanamido)hexanamido]-3-hydroxybutanamido}-4-{[1-({[(2-carbamoyl-1-carboxyethyl)carbamoyl]methyl}carbamoyl)-3-carboxypropyl]carbamoyl}butanoic acid

InChI: InChI=1/C100H159N27O28/c1-12-55(6)78(123-75(134)52-111-82(140)68(47-59-29-19-17-20-30-59)118-88(146)69(48-60-31-21-18-22-32-60)119-84(142)63(35-28-44-109-98(106)107)114-83(141)61(112-58(9)130)34-27-43-108-97(104)105)93(151)127-100(11)41-25-16-14-13-15-24-

Composition: C (54.91%), H (7.33%), N (17.29%), O (20.48%)

Molar Mass: 2187.533

Atom Count: 314

Heavy Atom Count: 155