General Information of the Compound
| Compound ID |
CP0915652
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| Compound Name |
(5S,11S)-5-isobutyl-11-propyl-2,3,4,5,10,11,13,14-octahydrospiro[benzo[q][1,4,7,10,13]oxatetraazacyclooctadecine-8,1'-cyclopentane]-6,9,12(7H)-trione
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| Structure |
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| Formula |
C28H42N4O4
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| Molecular Weight |
498.668
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| Canonical SMILES |
CCC[C@@H]1NC(=O)C2(CCCC2)NC(=O)[C@H](CC(C)C)NCCOc2ccccc2/C=C\CNC1=O
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| InChI |
InChI=1S/C28H42N4O4/c1-4-10-22-25(33)30-16-9-12-21-11-5-6-13-24(21)36-18-17-29-23(19-20(2)3)26(34)32-28(27(35)31-22)14-7-8-15-28/h5-6,9,11-13,20,22-23,29H,4,7-8,10,14-19H2,1-3H3,(H,30,33)(H,31,35)(H,32,34)/b12-9-/t22-,23-/m0/s1
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| InChIKey |
NQTXLHJIUPGOHG-VMPWQMBCSA-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