A-w-c-y-r-k-c-y-r-g-i-c-y-r-k-c-r-c-nh2

Structural Information

Molecular Formula

C₉₆H₁₄₄N₃₂O₂₀S₄

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)NC(=O)[C@H](C)N)CC7=CC=C(C=C7)O)CCCNC(=N)N)C(C)C

InChI

InChI=1S/C96H144N32O20S4/c1-6-50(4)76-92(148)126-73-48-152-151-47-72(89(145)121-66(39-52-22-28-56(129)29-23-52)83(139)115-62(19-12-36-109-94(102)103)79(135)113-44-74(132)127-76)125-91(147)75(49(2)3)128-82(138)65(21-14-38-111-96(106)107)118-85(141)68(41-54-26-32-58(131)33-27-54)120-88(144)71(124-86(142)69(119-78(134)51(5)98)42-55-43-112-60-16-8-7-15-59(55)60)46-150-149-45-70(87(143)114-61(77(99)133)18-11-35-108-93(100)101)123-81(137)63(17-9-10-34-97)116-80(136)64(20-13-37-110-95(104)105)117-84(140)67(122-90(73)146)40-53-24-30-57(130)31-25-53/h7-8,15-16,22-33,43,49-51,61-73,75-76,112,129-131H,6,9-14,17-21,34-42,44-48,97-98H2,1-5H3,(H2,99,133)(H,113,135)(H,114,143)(H,115,139)(H,116,136)(H,117,140)(H,118,141)(H,119,134)(H,120,144)(H,121,145)(H,122,146)(H,123,137)(H,124,142)(H,125,147)(H,126,148)(H,127,132)(H,128,138)(H4,100,101,108)(H4,102,103,109)(H4,104,105,110)(H4,106,107,111)/t50-,51-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,75-,76-/m0/s1

InChIKey

HKBNWCCDUZBZMU-LKGPRSPISA-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-[[(2S)-2-aminopropanoyl]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 16130093