Nh2-arg-arg-trp-cys(x2)-tyr-lys-arg-cys(x1)-tyr-lys-gly-tyr-cys(x1)-tyr-lys-arg-cys(x2)-arg-nh2

Structural Information

Molecular Formula

C₁₀₉H₁₆₄N₃₈O₂₂S₄

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)CCCNC(=N)N)CCCCN)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)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)CCCNC(=N)N)CCCCN)CC6=CC=C(C=C6)O)CC7=CC=C(C=C7)O)CCCCN)CC8=CC=C(C=C8)O

InChI

InChI=1S/C109H164N38O22S4/c110-40-6-3-17-72-90(155)131-54-87(152)132-78(48-59-24-32-64(148)33-25-59)96(161)146-85-57-172-171-56-84(102(167)140-79(97(162)135-72)49-60-26-34-65(149)35-27-60)145-95(160)77(23-13-47-129-109(123)124)137-92(157)74(19-5-8-42-112)139-99(164)81(51-62-30-38-67(151)39-31-62)142-104(169)86(147-100(165)82(52-63-53-130-70-16-2-1-14-68(63)70)143-93(158)75(21-11-45-127-107(119)120)134-89(154)69(113)15-9-43-125-105(115)116)58-173-170-55-83(101(166)133-71(88(114)153)20-10-44-126-106(117)118)144-94(159)76(22-12-46-128-108(121)122)136-91(156)73(18-4-7-41-111)138-98(163)80(141-103(85)168)50-61-28-36-66(150)37-29-61/h1-2,14,16,24-39,53,69,71-86,130,148-151H,3-13,15,17-23,40-52,54-58,110-113H2,(H2,114,153)(H,131,155)(H,132,152)(H,133,166)(H,134,154)(H,135,162)(H,136,156)(H,137,157)(H,138,163)(H,139,164)(H,140,167)(H,141,168)(H,142,169)(H,143,158)(H,144,159)(H,145,160)(H,146,161)(H,147,165)(H4,115,116,125)(H4,117,118,126)(H4,119,120,127)(H4,121,122,128)(H4,123,124,129)/t69-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-/m0/s1

InChIKey

MEELCHLXEKQICC-FQPMSUGVSA-N

Compound name

(1R,4S,7S,10S,13R,18R,21S,24S,27S,30R,33S,39S,42S)-7,24,39-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-(1H-indol-3-yl)propanoyl]amino]-4,21-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 16197737