(4S)-4-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-(carboxymethylcarbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}butanoic acid

CAS: 4037-01-8

Formula: C44H59N13O10S

SMILES: CSCC[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(O)=O

IUPAC: (4S)-4-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}butanoic acid

InChI: InChI=1S/C44H59N13O10S/c1-68-17-15-29(45)38(62)53-32(13-14-36(58)59)41(65)57-35(20-27-22-48-24-52-27)43(67)55-33(18-25-8-3-2-4-9-25)42(66)54-31(12-7-16-49-44(46)47)40(64)56-34(39(63)51-23-37(60)61)19-26-21-50-30-11-6-5-10-28(26)30/h2-6,8-11,21-22,24,29,31-35,50H,7,12-20,23,45H2,1H3,(H,48,52)(H,51,63)(H,53,62)(H,54,66)(H,55,67)(H,56,64)(H,57,65)(H,58,59)(H,60,61)(H4,46,47,49)/t29-,31-,32-,33-,34-,35-/m0/s1

Composition: C (54.93%), H (6.18%), N (18.93%), O (16.63%), S (3.33%)

Molar Mass: 962.1

Atom Count: 127

Heavy Atom Count: 68