Nh2-rrwckrkcykgycyrkcr-conh2

Structural Information

Molecular Formula

C₁₀₆H₁₆₇N₃₉O₂₁S₄

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)CCCCN)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)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)CC5=CC=C(C=C5)O)CC6=CC=C(C=C6)O)CCCCN)CC7=CC=C(C=C7)O

InChI

InChI=1S/C106H167N39O21S4/c107-39-7-3-19-69-87(152)129-53-84(149)130-76(48-58-27-33-62(146)34-28-58)94(159)144-83-57-170-169-56-82(100(165)139-77(95(160)133-69)49-59-29-35-63(147)36-30-59)143-93(158)72(22-6-10-42-110)134-89(154)74(25-14-46-126-105(119)120)136-88(153)70(20-4-8-40-108)138-99(164)81(145-97(162)79(51-61-52-128-67-18-2-1-16-65(61)67)141-91(156)73(24-13-45-125-104(117)118)132-86(151)66(111)17-11-43-123-102(113)114)55-168-167-54-80(98(163)131-68(85(112)150)23-12-44-124-103(115)116)142-92(157)71(21-5-9-41-109)135-90(155)75(26-15-47-127-106(121)122)137-96(161)78(140-101(83)166)50-60-31-37-64(148)38-32-60/h1-2,16,18,27-38,52,66,68-83,128,146-148H,3-15,17,19-26,39-51,53-57,107-111H2,(H2,112,150)(H,129,152)(H,130,149)(H,131,163)(H,132,151)(H,133,160)(H,134,154)(H,135,155)(H,136,153)(H,137,161)(H,138,164)(H,139,165)(H,140,166)(H,141,156)(H,142,157)(H,143,158)(H,144,159)(H,145,162)(H4,113,114,123)(H4,115,116,124)(H4,117,118,125)(H4,119,120,126)(H4,121,122,127)/t66-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-/m0/s1

InChIKey

PIUJXDOXOIITSF-KAZAFIFUSA-N

Compound name

(1R,4S,7S,10S,13R,18R,21S,24S,27S,30R,33S,39S,42S)-4,10,21,39-tetrakis(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)-27,33,42-tris[(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 16197331