General Information of the Compound
| Compound ID |
CP0108537
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| Compound Name |
(3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
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| Structure |
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| Formula |
C44H51N5O5
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| Molecular Weight |
729.922
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| Canonical SMILES |
CCC(=O)N(C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccccc1
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| InChI |
InChI=1S/C44H51N5O5/c1-4-41(51)49(34-17-9-6-10-18-34)35-19-21-47(22-20-35)44(54)39(25-31-13-7-5-8-14-31)46-42(52)40-26-32-15-11-12-16-33(32)28-48(40)43(53)38(45)27-37-29(2)23-36(50)24-30(37)3/h5-18,23-24,35,38-40,50H,4,19-22,25-28,45H2,1-3H3,(H,46,52)/t38-,39-,40+/m0/s1
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| InChIKey |
KMKSKJSSXJJATB-XUTHUYCTSA-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