General Information of the Compound
| Compound ID |
CP0515689
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| Compound Name |
(1S,2R)-N-{1-Benzyl-2-hydroxy-3-(S)-[(1-benzylpiperidin-4-yl)amino]-propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(R)-1-phenylethyl]isophthalamide
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| Structure |
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| Formula |
C40H49N5O5S
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| Molecular Weight |
711.929
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| Canonical SMILES |
C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCN(Cc2ccccc2)CC1)N(C)S(C)(=O)=O)c1ccccc1
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| InChI |
InChI=1S/C40H49N5O5S/c1-29(32-17-11-6-12-18-32)42-39(47)33-24-34(26-36(25-33)44(2)51(3,49)50)40(48)43-37(23-30-13-7-4-8-14-30)38(46)27-41-35-19-21-45(22-20-35)28-31-15-9-5-10-16-31/h4-18,24-26,29,35,37-38,41,46H,19-23,27-28H2,1-3H3,(H,42,47)(H,43,48)/t29-,37+,38-/m1/s1
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| InChIKey |
NQGQLKZLDUJDEA-NOWQQFBNSA-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