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

Structural Information

Molecular Formula

C₁₀₃H₁₅₂N₃₄O₂₁S₄

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)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCCN)CCCNC(=N)N)CC6=CC=C(C=C6)O)CC7=CC=C(C=C7)O)CCCCN)CC8=CC=C(C=C8)O

InChI

InChI=1S/C103H152N34O21S4/c104-38-6-3-16-69-86(145)122-51-83(142)123-74(45-56-22-30-61(138)31-23-56)91(150)136-81-54-161-160-53-80(97(156)131-75(92(151)125-69)46-57-24-32-62(139)33-25-57)135-90(149)71(18-5-8-40-106)127-88(147)73(21-12-44-120-103(115)116)129-94(153)77(48-59-28-36-64(141)37-29-59)133-99(158)82(137-95(154)78(49-60-50-121-67-15-2-1-13-65(60)67)130-85(144)66(107)14-9-41-117-100(109)110)55-162-159-52-79(96(155)124-68(84(108)143)19-10-42-118-101(111)112)134-89(148)70(17-4-7-39-105)126-87(146)72(20-11-43-119-102(113)114)128-93(152)76(132-98(81)157)47-58-26-34-63(140)35-27-58/h1-2,13,15,22-37,50,66,68-82,121,138-141H,3-12,14,16-21,38-49,51-55,104-107H2,(H2,108,143)(H,122,145)(H,123,142)(H,124,155)(H,125,151)(H,126,146)(H,127,147)(H,128,152)(H,129,153)(H,130,144)(H,131,156)(H,132,157)(H,133,158)(H,134,148)(H,135,149)(H,136,150)(H,137,154)(H4,109,110,117)(H4,111,112,118)(H4,113,114,119)(H4,115,116,120)/t66-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-/m0/s1

InChIKey

KYLGORWJQKFDIE-LFASIDCTSA-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-amino-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)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 16197317