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

Structural Information

Molecular Formula

C₁₀₉H₁₆₄N₃₈O₂₀S₄

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=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)CCCCN)CCCNC(=N)N)CC6=CC=C(C=C6)O)CC7=CC=CC=C7)CCCCN)CC8=CC=CC=C8

InChI

InChI=1S/C109H164N38O20S4/c110-42-12-9-27-72-90(153)131-56-87(150)132-78(50-61-20-3-1-4-21-61)96(159)146-85-59-170-169-58-84(102(165)140-79(97(160)135-72)51-62-22-5-2-6-23-62)145-95(158)74(29-11-14-44-112)137-92(155)77(33-19-49-129-109(123)124)139-99(162)81(53-64-36-40-67(149)41-37-64)142-104(167)86(147-100(163)82(54-65-55-130-70-26-8-7-24-68(65)70)143-93(156)75(31-17-47-127-107(119)120)134-89(152)69(113)25-15-45-125-105(115)116)60-171-168-57-83(101(164)133-71(88(114)151)30-16-46-126-106(117)118)144-94(157)73(28-10-13-43-111)136-91(154)76(32-18-48-128-108(121)122)138-98(161)80(141-103(85)166)52-63-34-38-66(148)39-35-63/h1-8,20-24,26,34-41,55,69,71-86,130,148-149H,9-19,25,27-33,42-54,56-60,110-113H2,(H2,114,151)(H,131,153)(H,132,150)(H,133,164)(H,134,152)(H,135,160)(H,136,154)(H,137,155)(H,138,161)(H,139,162)(H,140,165)(H,141,166)(H,142,167)(H,143,156)(H,144,157)(H,145,158)(H,146,159)(H,147,163)(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

YQAWANLXHLEHCS-FQPMSUGVSA-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-(1H-indol-3-yl)propanoyl]amino]-33,42-dibenzyl-7,24-bis(3-carbamimidamidopropyl)-10,27-bis[(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 16197738