General Information of the Compound
| Compound ID |
CP0501715
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| Compound Name |
4-((S)-3-((S)-4-benzoyl-2-methylpiperazin-1-yl)-2-(benzyloxycarbonyl)-3-oxopropyl)phenyl 4-methylbenzenesulfonate
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| Structure |
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| Formula |
C36H37N3O7S
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| Molecular Weight |
655.773
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| Canonical SMILES |
C[C@H]1CN(CCN1C(=O)[C@H](Cc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)NC(=O)OCc1ccccc1)C(=O)c1ccccc1
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| InChI |
InChI=1S/C36H37N3O7S/c1-26-13-19-32(20-14-26)47(43,44)46-31-17-15-28(16-18-31)23-33(37-36(42)45-25-29-9-5-3-6-10-29)35(41)39-22-21-38(24-27(39)2)34(40)30-11-7-4-8-12-30/h3-20,27,33H,21-25H2,1-2H3,(H,37,42)/t27-,33-/m0/s1
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| InChIKey |
JNUJCFHMAUGHCR-CMVGPNDKSA-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