Chembl4802129

Structural Information

Molecular Formula

C₈₄H₁₁₈N₂₄O₂₁S₂

SMILES

C[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@@H]3C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC5=CNC=N5)CC6=CC=C(C=C6)O)CCCCN)CCC(=O)N)CC7=CC=C(C=C7)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]8CCCN8C(=O)[C@@H](NC(=O)[C@@H](NC2=O)CO)C)CCN)CCCNC(=N)N)CC9=CC=C(C=C9)O

InChI

InChI=1S/C84H118N24O21S2/c1-44-68(114)104-62-41-130-131-42-63(105-75(121)58(36-47-16-22-51(111)23-17-47)99-69(115)53(10-5-31-91-84(88)89)95-71(117)55(28-30-86)97-79(125)64-11-6-32-106(64)81(127)45(2)94-76(122)61(40-109)103-78(62)124)77(123)100-57(35-46-14-20-50(110)21-15-46)73(119)96-54(26-27-67(87)113)70(116)98-56(9-3-4-29-85)82(128)108-34-8-13-66(108)83(129)107-33-7-12-65(107)80(126)102-59(37-48-18-24-52(112)25-19-48)74(120)101-60(72(118)93-44)38-49-39-90-43-92-49/h14-25,39,43-45,53-66,109-112H,3-13,26-38,40-42,85-86H2,1-2H3,(H2,87,113)(H,90,92)(H,93,118)(H,94,122)(H,95,117)(H,96,119)(H,97,125)(H,98,116)(H,99,115)(H,100,123)(H,101,120)(H,102,126)(H,103,124)(H,104,114)(H,105,121)(H4,88,89,91)/t44-,45-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64+,65-,66+/m0/s1

InChIKey

MKXOUIKTXREBLX-NDKBASPVSA-N

Compound name

3-[(1R,4S,7S,10S,16R,22S,25S,28S,31S,34R,37S,40S,46R,49S,52S,55S)-10-(4-aminobutyl)-49-(2-aminoethyl)-52-(3-carbamimidamidopropyl)-37-(hydroxymethyl)-4,25,55-tris[(4-hydroxyphenyl)methyl]-28-(1H-imidazol-4-ylmethyl)-31,40-dimethyl-2,5,8,11,17,23,26,29,32,35,38,41,47,50,53,56-hexadecaoxo-59,60-dithia-3,6,9,12,18,24,27,30,33,36,39,42,48,51,54,57-hexadecazapentacyclo[32.23.4.012,16.018,22.042,46]henhexacontan-7-yl]propanamide

Related CIDs

• CID 162677492