General Information of the Compound
| Compound ID |
CP0529624
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| Compound Name |
3-[[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-oxoethyl]amino]pentanedioic acid
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| Structure |
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| Formula |
C30H41N3O8S
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| Molecular Weight |
603.738
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| Canonical SMILES |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)CNC(CC(O)=O)CC(O)=O)c(OC)cc2[C@H](N1)c1ccccc1
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| InChI |
InChI=1S/C30H41N3O8S/c1-4-6-12-30(5-2)19-42(39,40)25-13-21(17-32-26(34)18-31-22(14-27(35)36)15-28(37)38)24(41-3)16-23(25)29(33-30)20-10-8-7-9-11-20/h7-11,13,16,22,29,31,33H,4-6,12,14-15,17-19H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t29-,30-/m1/s1
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| InChIKey |
GBEUTSGBUHICLW-LOYHVIPDSA-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