General Information of the Compound
| Compound ID |
CP0470700
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| Compound Name |
Benzoic acid 4-((S)-2-tert-butylcarbamoyl-2-{(R)-4-methyl-2-[methyl-(3-methyl-butyl)-amino]-pentanoylamino}-ethyl)-phenyl ester
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| Structure |
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| Formula |
C32H47N3O4
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| Molecular Weight |
537.745
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| Canonical SMILES |
CC(C)CCN(C)[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C
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| InChI |
InChI=1S/C32H47N3O4/c1-22(2)18-19-35(8)28(20-23(3)4)30(37)33-27(29(36)34-32(5,6)7)21-24-14-16-26(17-15-24)39-31(38)25-12-10-9-11-13-25/h9-17,22-23,27-28H,18-21H2,1-8H3,(H,33,37)(H,34,36)/t27-,28+/m0/s1
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| InChIKey |
VULRFDUFJCQCEM-WUFINQPMSA-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