T129

Structural Information

Molecular Formula

C₈₃H₁₂₇N₂₇O₂₁S₂

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)CCC(=O)O)CC2=CC=C(C=C2)O)CCCCN)CCCCN)CCC(=O)O)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/C83H127N27O21S2/c84-32-6-3-15-53-69(119)98-42-65(113)99-60(38-45-20-24-48(111)25-21-45)75(125)104-57(28-30-66(114)115)73(123)103-55(17-5-8-34-86)72(122)109-63(78(128)106-59(80(130)131)19-11-37-96-83(92)93)43-132-133-44-64(79(129)107-61(39-46-22-26-49(112)27-23-46)76(126)105-58(29-31-67(116)117)74(124)102-54(70(120)101-53)16-4-7-33-85)110-77(127)62(40-47-41-97-52-14-2-1-12-50(47)52)108-71(121)56(18-10-36-95-82(90)91)100-68(118)51(87)13-9-35-94-81(88)89/h1-2,12,14,20-27,41,51,53-64,97,111-112H,3-11,13,15-19,28-40,42-44,84-87H2,(H,98,119)(H,99,113)(H,100,118)(H,101,120)(H,102,124)(H,103,123)(H,104,125)(H,105,126)(H,106,128)(H,107,129)(H,108,121)(H,109,122)(H,110,127)(H,114,115)(H,116,117)(H,130,131)(H4,88,89,94)(H4,90,91,95)(H4,92,93,96)/t51-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1

InChIKey

DFWGZBMDMBLJGN-ITPCREKFSA-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(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]pentanoic acid

Related CIDs

• CID 16197441