T125

Structural Information

Molecular Formula

C₈₁H₁₃₅N₃₃O₁₈S₂

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)CCC(=O)O)CCCCN)CCCCN)CCCNC(=N)N)CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N

InChI

InChI=1S/C81H135N33O18S2/c82-30-6-3-17-50-65(120)102-41-62(116)103-56(28-29-63(117)118)71(126)108-54(21-11-35-98-79(90)91)67(122)107-52(19-5-8-32-84)70(125)113-60(74(129)110-57(76(131)132)23-13-37-100-81(94)95)42-133-134-43-61(75(130)111-58(38-44-24-26-46(115)27-25-44)72(127)109-55(22-12-36-99-80(92)93)68(123)106-51(66(121)105-50)18-4-7-31-83)114-73(128)59(39-45-40-101-49-16-2-1-14-47(45)49)112-69(124)53(20-10-34-97-78(88)89)104-64(119)48(85)15-9-33-96-77(86)87/h1-2,14,16,24-27,40,48,50-61,101,115H,3-13,15,17-23,28-39,41-43,82-85H2,(H,102,120)(H,103,116)(H,104,119)(H,105,121)(H,106,123)(H,107,122)(H,108,126)(H,109,127)(H,110,129)(H,111,130)(H,112,124)(H,113,125)(H,114,128)(H,117,118)(H,131,132)(H4,86,87,96)(H4,88,89,97)(H4,90,91,98)(H4,92,93,99)(H4,94,95,100)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1

InChIKey

LLVBGTGGGIKQHQ-FYOHGXGVSA-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-(2-carboxyethyl)-28-[(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 16197437