Rrwcyrkcyagycyrkcr-nh2

Structural Information

Molecular Formula

C₁₀₆H₁₅₇N₃₇O₂₂S₄

SMILES

C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC3=CC=C(C=C3)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC4=CC=C(C=C4)O)CCCNC(=N)N)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N)CC7=CC=C(C=C7)O)CCCNC(=N)N)CCCCN)CC8=CC=C(C=C8)O

InChI

InChI=1S/C106H157N37O22S4/c1-56-86(150)127-51-84(148)129-75(45-57-22-30-62(144)31-23-57)94(158)142-82-54-168-167-53-81(99(163)136-76(93(157)128-56)46-58-24-32-63(145)33-25-58)141-92(156)71(17-5-7-39-108)133-89(153)74(21-12-44-125-106(119)120)135-96(160)78(48-60-28-36-65(147)37-29-60)138-101(165)83(143-97(161)79(49-61-50-126-68-15-3-2-13-66(61)68)139-90(154)72(19-10-42-123-104(115)116)131-87(151)67(109)14-8-40-121-102(111)112)55-169-166-52-80(98(162)130-69(85(110)149)18-9-41-122-103(113)114)140-91(155)70(16-4-6-38-107)132-88(152)73(20-11-43-124-105(117)118)134-95(159)77(137-100(82)164)47-59-26-34-64(146)35-27-59/h2-3,13,15,22-37,50,56,67,69-83,126,144-147H,4-12,14,16-21,38-49,51-55,107-109H2,1H3,(H2,110,149)(H,127,150)(H,128,157)(H,129,148)(H,130,162)(H,131,151)(H,132,152)(H,133,153)(H,134,159)(H,135,160)(H,136,163)(H,137,164)(H,138,165)(H,139,154)(H,140,155)(H,141,156)(H,142,158)(H,143,161)(H4,111,112,121)(H4,113,114,122)(H4,115,116,123)(H4,117,118,124)(H4,119,120,125)/t56-,67-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-/m0/s1

InChIKey

HKRXGRZMABERFK-ACIBWGTNSA-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-bis(3-carbamimidamidopropyl)-10,27,33,42-tetrakis[(4-hydroxyphenyl)methyl]-39-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 16186460