T123

Structural Information

Molecular Formula

C₈₄H₁₃₂N₃₂O₁₉S₂

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)CCC(=O)O)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/C84H132N32O19S2/c85-31-5-3-15-53-68(123)104-42-65(119)105-60(38-45-21-25-48(117)26-22-45)74(129)109-57(19-10-36-101-83(94)95)71(126)111-58(29-30-66(120)121)73(128)115-63(77(132)112-59(79(134)135)20-11-37-102-84(96)97)43-136-137-44-64(78(133)113-61(39-46-23-27-49(118)28-24-46)75(130)110-56(18-9-35-100-82(92)93)70(125)108-54(69(124)107-53)16-4-6-32-86)116-76(131)62(40-47-41-103-52-14-2-1-12-50(47)52)114-72(127)55(17-8-34-99-81(90)91)106-67(122)51(87)13-7-33-98-80(88)89/h1-2,12,14,21-28,41,51,53-64,103,117-118H,3-11,13,15-20,29-40,42-44,85-87H2,(H,104,123)(H,105,119)(H,106,122)(H,107,124)(H,108,125)(H,109,129)(H,110,130)(H,111,126)(H,112,132)(H,113,133)(H,114,127)(H,115,128)(H,116,131)(H,120,121)(H,134,135)(H4,88,89,98)(H4,90,91,99)(H4,92,93,100)(H4,94,95,101)(H4,96,97,102)/t51-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1

InChIKey

VXZKRKZTXSOCKZ-ITPCREKFSA-N

Compound name

(2S)-2-[[(4R,7S,10S,13S,19S,22S,25S,28S,31R)-19,22-bis(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)-7-(2-carboxyethyl)-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]-5-carbamimidamidopentanoic acid

Related CIDs

• CID 16197435