General Information of the Compound
| Compound ID |
CP0506595
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| Compound Name |
3-N-[(2S)-4-[(1-benzylpiperidin-4-yl)amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
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| Structure |
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| Formula |
C40H46FN5O6S
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| Molecular Weight |
743.902
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| Canonical SMILES |
C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NC1CCN(Cc2ccccc2)CC1)N(C)S(C)(=O)=O)c1ccc(F)cc1
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| InChI |
InChI=1S/C40H46FN5O6S/c1-27(30-14-16-33(41)17-15-30)42-38(48)31-23-32(25-35(24-31)45(2)53(3,51)52)39(49)44-36(22-28-10-6-4-7-11-28)37(47)40(50)43-34-18-20-46(21-19-34)26-29-12-8-5-9-13-29/h4-17,23-25,27,34,36-37,47H,18-22,26H2,1-3H3,(H,42,48)(H,43,50)(H,44,49)/t27-,36+,37?/m1/s1
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| InChIKey |
BWHZOEZGICUPSW-NNCGUGFRSA-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