Nh2-rrwcyrkcykgycyrkcr-cooh

Structural Information

Molecular Formula

C₁₀₉H₁₆₃N₃₇O₂₃S₄

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)O)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/C109H163N37O23S4/c110-40-6-3-17-71-89(153)130-54-87(151)131-78(48-59-24-32-64(147)33-25-59)95(159)145-85-57-172-171-56-84(101(165)139-79(96(160)133-71)49-60-26-34-65(148)35-27-60)144-94(158)73(19-5-8-42-112)135-91(155)76(22-12-46-127-108(120)121)137-98(162)81(51-62-30-38-67(150)39-31-62)141-103(167)86(146-99(163)82(52-63-53-129-70-16-2-1-14-68(63)70)142-92(156)74(20-10-44-125-106(116)117)132-88(152)69(113)15-9-43-124-105(114)115)58-173-170-55-83(100(164)138-77(104(168)169)23-13-47-128-109(122)123)143-93(157)72(18-4-7-41-111)134-90(154)75(21-11-45-126-107(118)119)136-97(161)80(140-102(85)166)50-61-28-36-66(149)37-29-61/h1-2,14,16,24-39,53,69,71-86,129,147-150H,3-13,15,17-23,40-52,54-58,110-113H2,(H,130,153)(H,131,151)(H,132,152)(H,133,160)(H,134,154)(H,135,155)(H,136,161)(H,137,162)(H,138,164)(H,139,165)(H,140,166)(H,141,167)(H,142,156)(H,143,157)(H,144,158)(H,145,159)(H,146,163)(H,168,169)(H4,114,115,124)(H4,116,117,125)(H4,118,119,126)(H4,120,121,127)(H4,122,123,128)/t69-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-/m0/s1

InChIKey

QMMAEQFRXQZPKA-FQPMSUGVSA-N

Compound name

(2S)-5-carbamimidamido-2-[[(1R,4S,7S,10S,13R,18R,21S,24S,27S,30R,33S,39S,42S)-4,21,39-tris(4-aminobutyl)-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-carbonyl]amino]pentanoic acid

Related CIDs

• CID 16197324