General Information of the Compound
| Compound ID |
CP0537919
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| Compound Name |
3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine-8-carbonyl]amino]pentanedioic acid
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| Structure |
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| Formula |
C28H36N2O8S
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| Molecular Weight |
560.669
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| Canonical SMILES |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NC(CC(O)=O)CC(O)=O)c(OC)cc2[C@H](N1)c1ccccc1
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| InChI |
InChI=1S/C28H36N2O8S/c1-4-6-12-28(5-2)17-39(36,37)23-16-20(27(35)29-19(13-24(31)32)14-25(33)34)22(38-3)15-21(23)26(30-28)18-10-8-7-9-11-18/h7-11,15-16,19,26,30H,4-6,12-14,17H2,1-3H3,(H,29,35)(H,31,32)(H,33,34)/t26-,28-/m1/s1
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| InChIKey |
JZUYZUVJGTTXPA-IXCJQBJRSA-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