General Information of the Compound
| Compound ID |
CP0848574
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| Compound Name |
(3aS,6S,20S)-6-benzyl-20-isobutyl-3,3a,5,6,8,9,10,11,17,18,19,20-dodecahydro-1H-benzo[q]pyrrolo[1,2-g][1,4,7,10,13]oxatetraazacyclooctadecine-4,7,21(2H)-trione
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| Structure |
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| Formula |
C31H42N4O4
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| Molecular Weight |
534.701
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| Canonical SMILES |
CC(C)C[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
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| InChI |
InChI=1S/C31H42N4O4/c1-22(2)20-26-31(38)35-18-9-14-27(35)30(37)34-25(21-23-10-4-3-5-11-23)29(36)33-16-8-13-24-12-6-7-15-28(24)39-19-17-32-26/h3-7,10-12,15,22,25-27,32H,8-9,13-14,16-21H2,1-2H3,(H,33,36)(H,34,37)/t25-,26-,27-/m0/s1
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| InChIKey |
QGVGJQDOJRVJMM-QKDODKLFSA-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