General Information of the Compound
| Compound ID |
CP0914439
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| Compound Name |
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate dihydrochloride
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| Formula |
C41H46Cl2N8O6
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| Molecular Weight |
817.775
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| Canonical SMILES |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)cc2)[nH]1)C(C)C.Cl.Cl
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| InChI |
InChI=1S/C41H44N8O6.2ClH/c1-26(2)34(46-40(52)54-3)38(50)48-22-11-17-33(48)37-43-25-31(45-37)28-20-18-27(19-21-28)12-8-9-15-30-24-42-36(44-30)32-16-10-23-49(32)39(51)35(47-41(53)55-4)29-13-6-5-7-14-29;;/h5-7,13-14,18-21,24-26,32-35H,10-11,16-17,22-23H2,1-4H3,(H,42,44)(H,43,45)(H,46,52)(H,47,53);2*1H/t32-,33-,34-,35+;;/m0../s1
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| InChIKey |
FFQVKTCXABDWBR-GVYXSLNHSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound