T128

Structural Information

Molecular Formula

C₈₄H₁₃₂N₃₀O₁₉S₂

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)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/C84H132N30O19S2/c85-32-6-3-16-54-69(121)102-43-66(117)103-61(39-46-22-26-49(115)27-23-46)75(127)108-58(20-11-37-99-83(93)94)71(123)106-56(18-5-8-34-87)73(125)113-64(78(130)110-60(80(132)133)21-12-38-100-84(95)96)44-134-135-45-65(79(131)111-62(40-47-24-28-50(116)29-25-47)76(128)109-59(30-31-67(118)119)74(126)107-55(70(122)105-54)17-4-7-33-86)114-77(129)63(41-48-42-101-53-15-2-1-13-51(48)53)112-72(124)57(19-10-36-98-82(91)92)104-68(120)52(88)14-9-35-97-81(89)90/h1-2,13,15,22-29,42,52,54-65,101,115-116H,3-12,14,16-21,30-41,43-45,85-88H2,(H,102,121)(H,103,117)(H,104,120)(H,105,122)(H,106,123)(H,107,126)(H,108,127)(H,109,128)(H,110,130)(H,111,131)(H,112,124)(H,113,125)(H,114,129)(H,118,119)(H,132,133)(H4,89,90,97)(H4,91,92,98)(H4,93,94,99)(H4,95,96,100)/t52-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1

InChIKey

NUIWZXJGQMGTCV-WMUCSEKPSA-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-(3-carbamimidamidopropyl)-25-(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 16197440