General Information of the Compound
| Compound ID |
CP0493929
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| Compound Name |
(1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[2-(1-benzylpiperidin-4-yl)ethylamino]-propyl}-N',N'-dipropylisophthalamide
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| Structure |
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| Formula |
C38H52N4O3
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| Molecular Weight |
612.859
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| Canonical SMILES |
CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC1CCN(Cc2ccccc2)CC1
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| InChI |
InChI=1S/C38H52N4O3/c1-3-22-42(23-4-2)38(45)34-17-11-16-33(27-34)37(44)40-35(26-31-12-7-5-8-13-31)36(43)28-39-21-18-30-19-24-41(25-20-30)29-32-14-9-6-10-15-32/h5-17,27,30,35-36,39,43H,3-4,18-26,28-29H2,1-2H3,(H,40,44)/t35-,36+/m0/s1
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| InChIKey |
HOBGGJRCUJAVDE-MPQUPPDSSA-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