General Information of the Compound
| Compound ID |
CP0465268
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| Compound Name |
2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepin-8-yl]methylamino]-2-methylpropanoic acid
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| Structure |
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| Formula |
C27H38N2O5S
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| Molecular Weight |
502.677
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| Canonical SMILES |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(C)(C)C(O)=O)c(OC)cc2[C@H](N1)c1ccccc1
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| InChI |
InChI=1S/C27H38N2O5S/c1-6-8-14-27(7-2)18-35(32,33)23-15-20(17-28-26(3,4)25(30)31)22(34-5)16-21(23)24(29-27)19-12-10-9-11-13-19/h9-13,15-16,24,28-29H,6-8,14,17-18H2,1-5H3,(H,30,31)/t24-,27-/m1/s1
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| InChIKey |
URBUJKIUQXHCNX-SHQCIBLASA-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