Chembl5079713

Structural Information

Molecular Formula

C₉₃H₁₃₉N₃₃O₁₈S₄

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC4=CC=C(C=C4)O)CCCNC(=N)N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)N)CC7=CC=CC=C7)CCCNC(=N)N)C(C)C

InChI

InChI=1S/C93H139N33O18S4/c1-5-49(4)73-88(144)124-70-47-148-147-46-69(85(141)119-65(39-51-25-29-54(127)30-26-51)80(136)114-60(21-12-34-107-90(98)99)76(132)112-43-71(129)125-73)123-87(143)72(48(2)3)126-79(135)63(24-15-37-110-93(104)105)117-81(137)64(38-50-16-7-6-8-17-50)118-84(140)67(121-75(131)57(94)41-53-42-111-58-19-10-9-18-56(53)58)44-145-146-45-68(83(139)113-59(74(95)130)20-11-33-106-89(96)97)122-78(134)62(23-14-36-109-92(102)103)115-77(133)61(22-13-35-108-91(100)101)116-82(138)66(120-86(70)142)40-52-27-31-55(128)32-28-52/h6-10,16-19,25-32,42,48-49,57,59-70,72-73,111,127-128H,5,11-15,20-24,33-41,43-47,94H2,1-4H3,(H2,95,130)(H,112,132)(H,113,139)(H,114,136)(H,115,133)(H,116,138)(H,117,137)(H,118,140)(H,119,141)(H,120,142)(H,121,131)(H,122,134)(H,123,143)(H,124,144)(H,125,129)(H,126,135)(H4,96,97,106)(H4,98,99,107)(H4,100,101,108)(H4,102,103,109)(H4,104,105,110)/t49-,57-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,72-,73-/m0/s1

InChIKey

CMWGRWJRHABYKM-QAHCZRAYSA-N

Compound name

(1R,4S,7S,10S,13R,18R,21S,24S,27S,30R,33S,39S,42S)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-13-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-10-benzyl-33-[(2S)-butan-2-yl]-7,21,24,39-tetrakis(3-carbamimidamidopropyl)-27,42-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide

Related CIDs

• CID 16130086