Rrycyrkcykgycyrkcr-nh2

Structural Information

Molecular Formula

C₁₀₇H₁₆₃N₃₇O₂₃S₄

SMILES

C1[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSS1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCCN)CCCNC(=N)N)CC5=CC=C(C=C5)O)CC6=CC=C(C=C6)O)CCCCN)CC7=CC=C(C=C7)O

InChI

InChI=1S/C107H163N37O23S4/c108-40-4-1-13-70-88(153)128-53-85(150)129-76(48-58-20-30-63(145)31-21-58)94(159)143-83-56-170-169-55-82(100(165)138-77(95(160)132-70)49-59-22-32-64(146)33-23-59)142-93(158)72(15-3-6-42-110)134-90(155)75(19-11-47-127-107(121)122)136-97(162)79(51-61-26-36-66(148)37-27-61)140-102(167)84(144-98(163)80(52-62-28-38-67(149)39-29-62)137-91(156)73(17-9-45-125-105(117)118)131-87(152)68(111)12-7-43-123-103(113)114)57-171-168-54-81(99(164)130-69(86(112)151)16-8-44-124-104(115)116)141-92(157)71(14-2-5-41-109)133-89(154)74(18-10-46-126-106(119)120)135-96(161)78(139-101(83)166)50-60-24-34-65(147)35-25-60/h20-39,68-84,145-149H,1-19,40-57,108-111H2,(H2,112,151)(H,128,153)(H,129,150)(H,130,164)(H,131,152)(H,132,160)(H,133,154)(H,134,155)(H,135,161)(H,136,162)(H,137,156)(H,138,165)(H,139,166)(H,140,167)(H,141,157)(H,142,158)(H,143,159)(H,144,163)(H4,113,114,123)(H4,115,116,124)(H4,117,118,125)(H4,119,120,126)(H4,121,122,127)/t68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m0/s1

InChIKey

CVAHNPBSKQATFZ-YDZHSHLWSA-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]-3-(4-hydroxyphenyl)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 16131944