T121

Structural Information

Molecular Formula

C₈₅H₁₃₇N₃₃O₁₇S₂

SMILES

C1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSS1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCCN)CCCNC(=N)N)CC2=CC=C(C=C2)O)CCCCN)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N

InChI

InChI=1S/C85H137N33O17S2/c86-32-6-3-17-55-69(123)106-44-67(121)107-62(40-47-24-28-50(119)29-25-47)75(129)112-59(21-11-37-102-83(94)95)71(125)111-57(19-5-8-34-88)74(128)117-65(78(132)114-61(80(134)135)23-13-39-104-85(98)99)45-136-137-46-66(79(133)115-63(41-48-26-30-51(120)31-27-48)76(130)113-60(22-12-38-103-84(96)97)72(126)110-56(70(124)109-55)18-4-7-33-87)118-77(131)64(42-49-43-105-54-16-2-1-14-52(49)54)116-73(127)58(20-10-36-101-82(92)93)108-68(122)53(89)15-9-35-100-81(90)91/h1-2,14,16,24-31,43,53,55-66,105,119-120H,3-13,15,17-23,32-42,44-46,86-89H2,(H,106,123)(H,107,121)(H,108,122)(H,109,124)(H,110,126)(H,111,125)(H,112,129)(H,113,130)(H,114,132)(H,115,133)(H,116,127)(H,117,128)(H,118,131)(H,134,135)(H4,90,91,100)(H4,92,93,101)(H4,94,95,102)(H4,96,97,103)(H4,98,99,104)/t53-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1

InChIKey

DHLNQBGKTBJPSZ-SKPGKBGKSA-N

Compound name

(2S)-5-carbamimidamido-2-[[(4R,7S,10S,13S,19S,22S,25S,28S,31R)-7,19,22-tris(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-10,25-bis(3-carbamimidamidopropyl)-13,28-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carbonyl]amino]pentanoic acid

Related CIDs

• CID 16197433