General Information of the Compound
| Compound ID |
CP0470237
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| Compound Name |
Benzoic acid 4-((S)-2-tert-butylcarbamoyl-2-{(S)-2-[(3-hydroxy-butyl)-methyl-amino]-4-methyl-pentanoylamino}-ethyl)-phenyl ester
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| Structure |
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| Formula |
C31H45N3O5
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| Molecular Weight |
539.717
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| Canonical SMILES |
CC(C)C[C@H](N(C)CCC(C)O)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C
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| InChI |
InChI=1S/C31H45N3O5/c1-21(2)19-27(34(7)18-17-22(3)35)29(37)32-26(28(36)33-31(4,5)6)20-23-13-15-25(16-14-23)39-30(38)24-11-9-8-10-12-24/h8-16,21-22,26-27,35H,17-20H2,1-7H3,(H,32,37)(H,33,36)/t22?,26-,27-/m0/s1
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| InChIKey |
RRIAPBKNSVWTSC-ILRLXPBVSA-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