Cyclic tat (40-44) (wt)

Structural Information

Molecular Formula

C₉₅H₁₇₀N₄₂O₂₄S₂

SMILES

C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)[C@@H](C)O)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC(C)C

InChI

InChI=1S/C95H170N42O24S2/c1-49(2)41-65-76(147)121-46-72(144)126-67(48-163-162-47-54(99)75(146)137-73(51(4)138)88(159)134-56(17-5-8-32-96)79(150)123-50(3)74(145)136-65)78(149)120-43-69(141)119-44-70(142)125-66(42-52-26-28-53(139)29-27-52)77(148)122-45-71(143)124-55(20-11-35-113-90(101)102)80(151)127-57(18-6-9-33-97)81(152)128-58(19-7-10-34-98)82(153)129-59(21-12-36-114-91(103)104)83(154)130-61(23-14-38-116-93(107)108)85(156)133-63(30-31-68(100)140)87(158)132-60(22-13-37-115-92(105)106)84(155)131-62(24-15-39-117-94(109)110)86(157)135-64(89(160)161)25-16-40-118-95(111)112/h26-29,49-51,54-67,73,138-139H,5-25,30-48,96-99H2,1-4H3,(H2,100,140)(H,119,141)(H,120,149)(H,121,147)(H,122,148)(H,123,150)(H,124,143)(H,125,142)(H,126,144)(H,127,151)(H,128,152)(H,129,153)(H,130,154)(H,131,155)(H,132,158)(H,133,156)(H,134,159)(H,135,157)(H,136,145)(H,137,146)(H,160,161)(H4,101,102,113)(H4,103,104,114)(H4,105,106,115)(H4,107,108,116)(H4,109,110,117)(H4,111,112,118)/t50-,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-/m0/s1

InChIKey

QQAYOMHZOWVNBD-FFYWHENNSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(4R,10S,13S,16S,19S,22R)-22-amino-16-(4-aminobutyl)-19-[(1R)-1-hydroxyethyl]-13-methyl-10-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid

Related CIDs

• CID 16186135