Abefolastat tesaroxetan

Structural Information

Molecular Formula

C₁₀₀H₁₅₀N₂₀O₂₄

SMILES

C1CNCC2(CNCCNCC(CN1)(CNCCNC2)NC(=O)CCCC(=O)N[C@H](CC3=CC=CC=C3)C(=O)N[C@H](CC4=CC=CC=C4)C(=O)NCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CCCC(=O)N[C@H](CC5=CC=CC=C5)C(=O)N[C@H](CC6=CC=CC=C6)C(=O)NCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C100H150N20O24/c121-81(107-49-25-21-37-73(93(135)136)115-97(143)117-75(95(139)140)45-47-87(127)128)39-19-3-1-5-23-51-109-89(131)77(59-69-29-11-7-12-30-69)113-91(133)79(61-71-33-15-9-16-34-71)111-83(123)41-27-43-85(125)119-99-63-101-53-56-104-66-100(67-105-57-54-102-64-99,68-106-58-55-103-65-99)120-86(126)44-28-42-84(124)112-80(62-72-35-17-10-18-36-72)92(134)114-78(60-70-31-13-8-14-32-70)90(132)110-52-24-6-2-4-20-40-82(122)108-50-26-22-38-74(94(137)138)116-98(144)118-76(96(141)142)46-48-88(129)130/h7-18,29-36,73-80,101-106H,1-6,19-28,37-68H2,(H,107,121)(H,108,122)(H,109,131)(H,110,132)(H,111,123)(H,112,124)(H,113,133)(H,114,134)(H,119,125)(H,120,126)(H,127,128)(H,129,130)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H2,115,117,143)(H2,116,118,144)/t73-,74-,75-,76-,77+,78+,79+,80+,99?,100?/m0/s1

InChIKey

KUSHPDNZFGMDOD-MXMGMDFJSA-N

Compound name

(2S)-2-[[(1S)-1-carboxy-5-[8-[[(2R)-2-[[(2R)-2-[[5-[[8-[[5-[[(2R)-1-[[(2R)-1-[[8-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid

Related CIDs

• CID 168510622