Rrfcyrkcykgycyrkc-nh2

Structural Information

Molecular Formula

C₁₀₇H₁₆₃N₃₇O₂₂S₄

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=CC=C4)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/C107H163N37O22S4/c108-41-7-4-18-70-88(152)128-54-85(149)129-76(50-60-25-33-64(145)34-26-60)94(158)143-83-57-169-168-56-82(100(164)138-78(95(159)132-70)51-61-27-35-65(146)36-28-61)142-93(157)72(20-6-9-43-110)134-90(154)75(24-14-48-127-107(121)122)136-97(161)80(53-63-31-39-67(148)40-32-63)140-102(166)84(144-98(162)77(49-59-15-2-1-3-16-59)137-91(155)73(22-12-46-125-105(117)118)131-87(151)68(111)17-10-44-123-103(113)114)58-170-167-55-81(99(163)130-69(86(112)150)21-11-45-124-104(115)116)141-92(156)71(19-5-8-42-109)133-89(153)74(23-13-47-126-106(119)120)135-96(160)79(139-101(83)165)52-62-29-37-66(147)38-30-62/h1-3,15-16,25-40,68-84,145-148H,4-14,17-24,41-58,108-111H2,(H2,112,150)(H,128,152)(H,129,149)(H,130,163)(H,131,151)(H,132,159)(H,133,153)(H,134,154)(H,135,160)(H,136,161)(H,137,155)(H,138,164)(H,139,165)(H,140,166)(H,141,156)(H,142,157)(H,143,158)(H,144,162)(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

FHEBGOSSISRZHQ-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-phenylpropanoyl]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 16186458