General Information of the Compound
| Compound ID |
CP0418963
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| Compound Name |
3-N-[(2S)-4-[2-(1-benzylpiperidin-4-yl)ethylamino]-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 |
C42H50FN5O6S
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| Molecular Weight |
771.956
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| Canonical SMILES |
C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCCC1CCN(Cc2ccccc2)CC1)N(C)S(C)(=O)=O)c1ccc(F)cc1
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| InChI |
InChI=1S/C42H50FN5O6S/c1-29(33-14-16-36(43)17-15-33)45-40(50)34-25-35(27-37(26-34)47(2)55(3,53)54)41(51)46-38(24-31-10-6-4-7-11-31)39(49)42(52)44-21-18-30-19-22-48(23-20-30)28-32-12-8-5-9-13-32/h4-17,25-27,29-30,38-39,49H,18-24,28H2,1-3H3,(H,44,52)(H,45,50)(H,46,51)/t29-,38+,39?/m1/s1
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| InChIKey |
IEVLFWZUDHLUFU-NTTMMMQXSA-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