Rracyrkcykgycyrkc-nh2

Structural Information

Molecular Formula

C₁₀₁H₁₅₉N₃₇O₂₂S₄

SMILES

C[C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2)CC3=CC=C(C=C3)O)CCCCN)CC4=CC=C(C=C4)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC5=CC=C(C=C5)O)CCCNC(=N)N)CCCCN)CC6=CC=C(C=C6)O)CCCNC(=N)N)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N

InChI

InChI=1S/C101H159N37O22S4/c1-54(123-84(148)68(18-10-42-119-99(111)112)126-82(146)63(105)13-8-40-117-97(107)108)81(145)135-75-50-161-162-51-76(93(157)125-64(80(106)144)17-9-41-118-98(109)110)136-87(151)66(15-3-6-38-103)128-85(149)70(20-12-44-121-101(115)116)131-92(156)74(48-58-27-35-62(142)36-28-58)134-96(160)78-53-164-163-52-77(137-88(152)67(16-4-7-39-104)129-86(150)69(19-11-43-120-100(113)114)130-91(155)73(132-94(75)158)47-57-25-33-61(141)34-26-57)95(159)133-72(46-56-23-31-60(140)32-24-56)90(154)127-65(14-2-5-37-102)83(147)122-49-79(143)124-71(89(153)138-78)45-55-21-29-59(139)30-22-55/h21-36,54,63-78,139-142H,2-20,37-53,102-105H2,1H3,(H2,106,144)(H,122,147)(H,123,148)(H,124,143)(H,125,157)(H,126,146)(H,127,154)(H,128,149)(H,129,150)(H,130,155)(H,131,156)(H,132,158)(H,133,159)(H,134,160)(H,135,145)(H,136,151)(H,137,152)(H,138,153)(H4,107,108,117)(H4,109,110,118)(H4,111,112,119)(H4,113,114,120)(H4,115,116,121)/t54-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-/m0/s1

InChIKey

NKFDZHCJMIQQPO-BXCLHWPUSA-N

Compound name

(1R,4S,7S,10S,13R,18R,21S,24S,27S,30R,33S,39S,42S)-4,21,39-tris(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-7,24-bis(3-carbamimidamidopropyl)-10,27,33,42-tetrakis[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide

Related CIDs

• CID 16186459