(2S,5S,8S,11S,17S)-17-[(4R,10S,13S,16S,19S,22S,28S,31S,34S,37S,40S,43S,49S,52R)-40-(4-Aminobutyl)-43-(3-amino-3-oxopropyl)-49-benzyl-28,37-di[(2S)-butan-2-yl]-13,31-bis[3-(carbamimidoylamino)propyl]-34-(carboxymethyl)-52-{(2S,5S,8S,11S,14S,17S,20S,23S,26S)-26,28-diamino-20-(4-aminobutyl)-2,5,8,23-tetrakis(hydroxymethyl)-11-[(1H-imidazol-5-yl)methyl]-14-methyl-17-[2-(methylsulfanyl)ethyl]-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24-octaazaoctacosan-1-amido}-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-19-(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontane-4-carboxamido]-2-benzyl-8-[3-(carbamimidoylamino)propyl]-5,11-bis(2-methylpropyl)-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazanonadecane-1,19-dioic acid

化合物标识与属性

CAS

133448-20-1

PubChem CID

131675232

SMILES

CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CC(=O)O)[C@@H](C)CC)CCCCN)CCC(=O)N)CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)CC(C)C)CCCNC(=N)N)CO)C(C)C)C

Canonical SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)CSSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)CNC1=O