Rrwcyrkcyrgycyrkcr-nh2

Structural Information

Molecular Formula

C₁₀₉H₁₆₄N₄₀O₂₂S₄

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=C(C=C7)O)CCCNC(=N)N)CC8=CC=C(C=C8)O

InChI

InChI=1S/C109H164N40O22S4/c110-39-5-3-16-72-93(161)146-82(100(168)135-70(87(113)155)18-8-42-127-105(116)117)54-172-175-57-85(149-99(167)81(51-62-52-132-69-15-2-1-13-67(62)69)145-92(160)74(20-10-44-129-107(120)121)136-88(156)68(112)14-7-41-126-104(114)115)103(171)144-80(50-61-29-37-66(153)38-30-61)98(166)141-76(22-12-46-131-109(124)125)91(159)139-73(17-4-6-40-111)94(162)147-83-55-173-174-56-84(102(170)143-79(49-60-27-35-65(152)36-28-60)97(165)140-75(90(158)138-72)21-11-45-130-108(122)123)148-95(163)77(47-58-23-31-63(150)32-24-58)134-86(154)53-133-89(157)71(19-9-43-128-106(118)119)137-96(164)78(142-101(83)169)48-59-25-33-64(151)34-26-59/h1-2,13,15,23-38,52,68,70-85,132,150-153H,3-12,14,16-22,39-51,53-57,110-112H2,(H2,113,155)(H,133,157)(H,134,154)(H,135,168)(H,136,156)(H,137,164)(H,138,158)(H,139,159)(H,140,165)(H,141,166)(H,142,169)(H,143,170)(H,144,171)(H,145,160)(H,146,161)(H,147,162)(H,148,163)(H,149,167)(H4,114,115,126)(H4,116,117,127)(H4,118,119,128)(H4,120,121,129)(H4,122,123,130)(H4,124,125,131)/t68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m0/s1

InChIKey

OUMZMJXLMONDMD-TUBIBHCQSA-N

Compound name

(1R,4S,7S,10S,13R,18R,21S,24S,27S,30R,33S,39S,42S)-4,21-bis(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]-7,24,39-tris(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 16131945