(4R)-4-[(2S)-2-{[(5R)-2-[(1S,2R)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl]formamido}-4-methylpentanamido]-4-{[(1S,2R)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-[(2R)-butan-2-yl]-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid

CAS: 1405-87-4

Formula: C66H103N17O16S

SMILES: CC[C@@H](C)[C@H](N)C1=NC[C@@H](S1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@H](C)CC

IUPAC: (4R)-4-[(2S)-2-{[(5R)-2-[(1S,2R)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl]formamido}-4-methylpentanamido]-4-{[(1S,2R)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-[(2R)-butan-2-yl]-3-(carbamoylmethyl)-6-(carboxymethyl)-9-[(1H-imidazol-4-yl)methyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid

InChI: InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-72-32-48(100-66)63(97)80-43(26-34(4)5)59(93)75-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)76-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-73-39)77-60(94)44(27-38-18

Composition: C (55.72%), H (7.30%), N (16.74%), O (17.99%), S (2.25%)

Molar Mass: 1422.71

Atom Count: 203

Heavy Atom Count: 100