Nh2-rrwayrkcykgycyrkar-conh2

Structural Information

Molecular Formula

C₁₀₉H₁₆₆N₃₈O₂₂S₂

SMILES

C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)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](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C)NC(=O)[C@H](CC6=CNC7=CC=CC=C76)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N

InChI

InChI=1S/C109H166N38O22S2/c1-59(89(154)135-73(88(114)153)22-12-46-126-106(117)118)132-93(158)75(20-6-9-43-111)138-94(159)78(24-14-48-128-108(121)122)141-102(167)83(53-64-32-40-69(151)41-33-64)144-104(169)86-58-171-170-57-85(103(168)143-82(52-63-30-38-68(150)39-31-63)101(166)137-74(19-5-8-42-110)92(157)131-56-87(152)134-80(99(164)147-86)50-61-26-34-66(148)35-27-61)146-97(162)76(21-7-10-44-112)139-95(160)79(25-15-49-129-109(123)124)140-100(165)81(51-62-28-36-67(149)37-29-62)142-90(155)60(2)133-98(163)84(54-65-55-130-72-18-4-3-16-70(65)72)145-96(161)77(23-13-47-127-107(119)120)136-91(156)71(113)17-11-45-125-105(115)116/h3-4,16,18,26-41,55,59-60,71,73-86,130,148-151H,5-15,17,19-25,42-54,56-58,110-113H2,1-2H3,(H2,114,153)(H,131,157)(H,132,158)(H,133,163)(H,134,152)(H,135,154)(H,136,156)(H,137,166)(H,138,159)(H,139,160)(H,140,165)(H,141,167)(H,142,155)(H,143,168)(H,144,169)(H,145,161)(H,146,162)(H,147,164)(H4,115,116,125)(H4,117,118,126)(H4,119,120,127)(H4,121,122,128)(H4,123,124,129)/t59-,60-,71-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-/m0/s1

InChIKey

KHWUZLOBPQUBLW-JTMRSUIESA-N

Compound name

(4R,7S,13S,16S,19R)-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-13-(4-aminobutyl)-7,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

Related CIDs

• CID 16197326