General Information of the Compound
| Compound ID |
CP0322547
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| Compound Name |
(2S)-6-amino-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepin-8-yl]methylamino]hexanoic acid
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| Structure |
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| Formula |
C29H43N3O5S
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| Molecular Weight |
545.746
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| Canonical SMILES |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@@H](CCCCN)C(O)=O)c(OC)cc2[C@H](N1)c1ccccc1
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| InChI |
InChI=1S/C29H43N3O5S/c1-4-6-15-29(5-2)20-38(35,36)26-17-22(19-31-24(28(33)34)14-10-11-16-30)25(37-3)18-23(26)27(32-29)21-12-8-7-9-13-21/h7-9,12-13,17-18,24,27,31-32H,4-6,10-11,14-16,19-20,30H2,1-3H3,(H,33,34)/t24-,27+,29+/m0/s1
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| InChIKey |
GWSGZIPWKGHORQ-WIDNXDAUSA-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