General Information of the Compound
| Compound ID |
CP0403552
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| Compound Name |
Allyl-{1-[(3S,4S)-1-(2-chloro-benzoyl)-4-phenyl-pyrrolidin-3-ylmethyl]-piperidin-4-yl}-carbamic acid 4-nitro-benzyl ester
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| Structure |
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| Formula |
C34H37ClN4O5
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| Molecular Weight |
617.146
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| Canonical SMILES |
[O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@@H]3c3ccccc3)C(=O)c3ccccc3Cl)CC2)cc1
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| InChI |
InChI=1S/C34H37ClN4O5/c1-2-18-38(34(41)44-24-25-12-14-29(15-13-25)39(42)43)28-16-19-36(20-17-28)21-27-22-37(23-31(27)26-8-4-3-5-9-26)33(40)30-10-6-7-11-32(30)35/h2-15,27-28,31H,1,16-24H2/t27-,31+/m0/s1
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| InChIKey |
HMSHDJLBXUWAQR-JTSJOTPCSA-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