T134

Structural Information

Molecular Formula

C₉₄H₁₅₂N₃₈O₁₉S₂

SMILES

C1C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=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)N2C1)CCCCN)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)CCCNC(=N)N)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCNC(=O)N)CCCNC(=N)N)CC6=CC=C(C=C6)O

InChI

InChI=1S/C94H152N38O19S2/c95-35-5-3-18-59-76(138)125-65(19-4-6-36-96)86(148)132-44-14-26-72(132)85(147)129-68(46-52-29-33-55(134)34-30-52)81(143)123-62(22-10-40-114-91(104)105)75(137)121-64(24-12-43-117-94(110)151)79(141)130-71(84(146)126-66(87(149)150)25-13-42-116-93(108)109)50-153-152-49-70(83(145)124-63(23-11-41-115-92(106)107)78(140)127-67(45-51-27-31-54(133)32-28-51)80(142)122-61(74(136)120-59)21-9-39-113-90(102)103)131-82(144)69(47-53-48-118-58-17-2-1-15-56(53)58)128-77(139)60(20-8-38-112-89(100)101)119-73(135)57(97)16-7-37-111-88(98)99/h1-2,15,17,27-34,48,57,59-72,118,133-134H,3-14,16,18-26,35-47,49-50,95-97H2,(H,119,135)(H,120,136)(H,121,137)(H,122,142)(H,123,143)(H,124,145)(H,125,138)(H,126,146)(H,127,140)(H,128,139)(H,129,147)(H,130,141)(H,131,144)(H,149,150)(H4,98,99,111)(H4,100,101,112)(H4,102,103,113)(H4,104,105,114)(H4,106,107,115)(H4,108,109,116)(H3,110,117,151)/t57-,59-,60-,61-,62-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-/m0/s1

InChIKey

ZFIUCXJWTNZDRW-UYROLUPNSA-N

Compound name

(2S)-2-[[(3R,6S,9S,12S,15S,18R,23R,26S,29S,32S,35S)-3,6-bis(4-aminobutyl)-18-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-9,15,29-tris(3-carbamimidamidopropyl)-26-[3-(carbamoylamino)propyl]-12,32-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,25,28,31,34-decaoxo-20,21-dithia-1,4,7,10,13,16,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-23-carbonyl]amino]-5-carbamimidamidopentanoic acid

Related CIDs

• CID 16197445