W-c-y-r-k-c-y-r-g-i-c-y-r-k-c-r-c-nh2

Structural Information

Molecular Formula

C₉₃H₁₃₉N₃₁O₁₉S₄

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)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)N)CC7=CC=C(C=C7)O)CCCNC(=N)N)C(C)C

InChI

InChI=1S/C93H139N31O19S4/c1-5-49(4)74-89(143)122-71-47-147-146-46-70(86(140)117-65(38-50-21-27-54(125)28-22-50)81(135)112-61(18-11-35-106-91(99)100)77(131)110-43-72(128)123-74)121-88(142)73(48(2)3)124-80(134)64(20-13-37-108-93(103)104)115-83(137)67(40-52-25-31-56(127)32-26-52)116-85(139)68(119-76(130)58(95)41-53-42-109-59-15-7-6-14-57(53)59)44-144-145-45-69(84(138)111-60(75(96)129)17-10-34-105-90(97)98)120-79(133)62(16-8-9-33-94)113-78(132)63(19-12-36-107-92(101)102)114-82(136)66(118-87(71)141)39-51-23-29-55(126)30-24-51/h6-7,14-15,21-32,42,48-49,58,60-71,73-74,109,125-127H,5,8-13,16-20,33-41,43-47,94-95H2,1-4H3,(H2,96,129)(H,110,131)(H,111,138)(H,112,135)(H,113,132)(H,114,136)(H,115,137)(H,116,139)(H,117,140)(H,118,141)(H,119,130)(H,120,133)(H,121,142)(H,122,143)(H,123,128)(H,124,134)(H4,97,98,105)(H4,99,100,106)(H4,101,102,107)(H4,103,104,108)/t49-,58-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,73-,74-/m0/s1

InChIKey

LPILPWQESFCQKQ-SWLWZOJPSA-N

Compound name

(1R,4S,7S,10S,13R,18R,21S,24S,27S,30R,33S,39S,42S)-21-(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-13-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-33-[(2S)-butan-2-yl]-7,24,39-tris(3-carbamimidamidopropyl)-10,27,42-tris[(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 16130092