General Information of the Compound
| Compound ID |
CP0531458
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| Compound Name |
methyl N-[1-[[(3S,4S)-1-(2-chlorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-(cyclopentylmethyl)carbamate
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| Structure |
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| Formula |
C31H40ClN3O3
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| Molecular Weight |
538.132
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| Canonical SMILES |
COC(=O)N(CC1CCCC1)C1CCN(C[C@H]2CN(C[C@@H]2c2ccccc2)C(=O)c2ccccc2Cl)CC1
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| InChI |
InChI=1S/C31H40ClN3O3/c1-38-31(37)35(19-23-9-5-6-10-23)26-15-17-33(18-16-26)20-25-21-34(22-28(25)24-11-3-2-4-12-24)30(36)27-13-7-8-14-29(27)32/h2-4,7-8,11-14,23,25-26,28H,5-6,9-10,15-22H2,1H3/t25-,28+/m0/s1
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| InChIKey |
AYBYDZGKZJGCDX-LBNVMWSVSA-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