352283-69-3

Structural Information

Molecular Formula

C₁₀₄H₁₄₉N₂₇O₃₇S₄

SMILES

CCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)O)CC(=O)N)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)CC(C)C)CC(=O)N)CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CNC=N4)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)O)N)[C@@H](C)O)CCC(=O)O)CCC(=O)O)CC(=O)O)[C@@H](C)O

InChI

InChI=1S/C104H149N27O37S4/c1-10-12-21-56-88(151)131-83(49(9)133)102(165)123-66(36-78(143)144)95(158)115-58(24-27-75(137)138)85(148)113-59(25-28-76(139)140)87(150)125-69-42-171-172-43-71(99(162)120-64(34-74(108)136)93(156)122-65(35-77(141)142)94(157)112-56)127-103(166)82(48(8)132)130-84(147)54(105)40-169-170-41-70(126-90(153)61(30-50-18-14-13-15-19-50)117-92(155)63(33-73(107)135)119-89(152)60(29-45(3)4)116-97(69)160)98(161)118-62(32-52-39-109-44-111-52)91(154)114-57(23-26-72(106)134)86(149)121-67(37-79(145)146)96(159)128-80(46(5)6)100(163)129-81(47(7)11-2)101(164)124-68(104(167)168)31-51-38-110-55-22-17-16-20-53(51)55/h13-20,22,38-39,44-49,54,56-71,80-83,110,132-133H,10-12,21,23-37,40-43,105H2,1-9H3,(H2,106,134)(H2,107,135)(H2,108,136)(H,109,111)(H,112,157)(H,113,148)(H,114,154)(H,115,158)(H,116,160)(H,117,155)(H,118,161)(H,119,152)(H,120,162)(H,121,149)(H,122,156)(H,123,165)(H,124,164)(H,125,150)(H,126,153)(H,127,166)(H,128,159)(H,129,163)(H,130,147)(H,131,151)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,167,168)/t47-,48+,49+,54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,80-,81-,82-,83-/m0/s1

InChIKey

QXLYHZBSLHJVIU-LCCJKTNFSA-N

Compound name

(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-22,42-bis(2-amino-2-oxoethyl)-39-benzyl-16-butyl-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-13,28-bis[(1R)-1-hydroxyethyl]-45-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

Related CIDs

• CID 118856703