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

Structural Information

Molecular Formula

C₁₁₅H₁₇₆N₄₂O₂₃S₄

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[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/C115H176N42O23S4/c116-42-6-3-18-75-94(165)140-57-91(162)141-82(51-62-26-34-67(158)35-27-62)101(172)156-89-60-183-182-59-88(107(178)150-83(102(173)144-75)52-63-28-36-68(159)37-29-63)155-100(171)77(20-5-8-44-118)146-97(168)81(25-14-50-138-115(131)132)148-104(175)85(54-65-32-40-70(161)41-33-65)152-109(180)90(157-105(176)86(55-66-56-139-73-17-2-1-15-71(66)73)153-98(169)78(22-11-47-135-112(125)126)143-93(164)72(119)16-9-45-133-110(121)122)61-184-181-58-87(106(177)149-79(23-12-48-136-113(127)128)95(166)142-74(92(120)163)21-10-46-134-111(123)124)154-99(170)76(19-4-7-43-117)145-96(167)80(24-13-49-137-114(129)130)147-103(174)84(151-108(89)179)53-64-30-38-69(160)39-31-64/h1-2,15,17,26-41,56,72,74-90,139,158-161H,3-14,16,18-25,42-55,57-61,116-119H2,(H2,120,163)(H,140,165)(H,141,162)(H,142,166)(H,143,164)(H,144,173)(H,145,167)(H,146,168)(H,147,174)(H,148,175)(H,149,177)(H,150,178)(H,151,179)(H,152,180)(H,153,169)(H,154,170)(H,155,171)(H,156,172)(H,157,176)(H4,121,122,133)(H4,123,124,134)(H4,125,126,135)(H4,127,128,136)(H4,129,130,137)(H4,131,132,138)/t72-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-/m0/s1

InChIKey

FCZHGHYHCMZGDY-FDKNLNKZSA-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-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]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]-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 16197734