General Information of the Compound
| Compound ID |
CP0021103
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| Compound Name |
(3-{3-[4-(2-Methoxy-phenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-pyrrolo[2,3-b]pyridin-1-yl}-propyl)-carbamic acid tert-butyl ester
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| Structure |
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| Formula |
C26H28N4O5
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| Molecular Weight |
476.533
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| Canonical SMILES |
COc1ccccc1C1=C(C(=O)NC1=O)c1cn(CCCNC(=O)OC(C)(C)C)c2ncccc12
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| InChI |
InChI=1S/C26H28N4O5/c1-26(2,3)35-25(33)28-13-8-14-30-15-18(16-10-7-12-27-22(16)30)21-20(23(31)29-24(21)32)17-9-5-6-11-19(17)34-4/h5-7,9-12,15H,8,13-14H2,1-4H3,(H,28,33)(H,29,31,32)
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| InChIKey |
MJSXSLBYCSPRHR-UHFFFAOYSA-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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