General Information of the Compound
| Compound ID |
CP0496229
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| Compound Name |
(8R,9R)-6-Benzyl-7,7-dibutyl-2-dimethylamino-9-(3-nitro-phenyl)-5,5-dioxo-6,7,8,9-tetrahydro-5H-5lambda*6*-thia-6-aza-benzocyclohepten-8-ol
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| Structure |
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| Formula |
C32H41N3O5S
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| Molecular Weight |
579.763
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| Canonical SMILES |
CCCCC1(CCCC)[C@H](O)[C@H](c2cccc(c2)[N+]([O-])=O)c2cc(ccc2S(=O)(=O)N1Cc1ccccc1)N(C)C
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| InChI |
InChI=1S/C32H41N3O5S/c1-5-7-19-32(20-8-6-2)31(36)30(25-15-12-16-27(21-25)35(37)38)28-22-26(33(3)4)17-18-29(28)41(39,40)34(32)23-24-13-10-9-11-14-24/h9-18,21-22,30-31,36H,5-8,19-20,23H2,1-4H3/t30-,31-/m1/s1
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| InChIKey |
NVTFLQBWZMNINT-FIRIVFDPSA-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