3-{2-[2-(2-amino-3-hydroxybutanamido)-3-hydroxypropanamido]-4-methylpentanamido}-3-[(1-{[1-({1-[(1-{[1-({1-[(1-{[1-({3-carbamoyl-1-[(2-carbamoyl-1-carboxyethyl)carbamoyl]propyl}carbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}-3-(methylsulfanyl)propyl)carbamoyl]ethyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)-2-hydroxyethyl]carbamoyl}ethyl)carbamoyl]propanoic acid

CAS: 272105-42-7

Formula: C68H109N17O22S2

SMILES: CCC(C)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CC(O)=O)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(N)C(C)O)C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCSC)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(O)=O

IUPAC: 3-{2-[2-(2-amino-3-hydroxybutanamido)-3-hydroxypropanamido]-4-methylpentanamido}-3-[(1-{[1-({1-[(1-{[1-({1-[(1-{[1-({3-carbamoyl-1-[(2-carbamoyl-1-carboxyethyl)carbamoyl]propyl}carbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}-3-(methylsulfanyl)propyl)carbamoyl]ethyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)-2-hydroxyethyl]carbamoyl}ethyl)carbamoyl]propanoic acid

InChI: InChI=1/C68H109N17O22S2/c1-12-32(5)53(85-67(105)54(33(6)13-2)84-64(102)48(30-87)82-56(94)35(8)74-61(99)45(27-51(91)92)79-62(100)43(24-31(3)4)78-63(101)47(29-86)83-65(103)52(71)36(9)88)66(104)80-44(25-37-28-72-39-17-15-14-16-38(37)39)60(98)73-34(7)55(93)75

Composition: C (51.67%), H (6.95%), N (15.06%), O (22.27%), S (4.06%)

Molar Mass: 1580.84

Atom Count: 218

Heavy Atom Count: 109