General Information of the Compound
| Compound ID |
CP0550941
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| Compound Name |
N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(2,2-dimethylpropanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2,2-dimethylpropanamide
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| Structure |
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| Formula |
C52H56N6O4S2
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| Molecular Weight |
893.192
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| Canonical SMILES |
CC(C)(C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(s1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc(s1)[C@@H]1CCCN1C(=O)[C@H](NC(=O)C(C)(C)C)c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C52H56N6O4S2/c1-51(2,3)49(61)55-43(37-15-9-7-10-16-37)47(59)57-29-13-19-39(57)45-53-31-41(63-45)35-25-21-33(22-26-35)34-23-27-36(28-24-34)42-32-54-46(64-42)40-20-14-30-58(40)48(60)44(38-17-11-8-12-18-38)56-50(62)52(4,5)6/h7-12,15-18,21-28,31-32,39-40,43-44H,13-14,19-20,29-30H2,1-6H3,(H,55,61)(H,56,62)/t39-,40-,43+,44+/m0/s1
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| InChIKey |
MWKRBTDTUCSFTQ-XCIZVNRNSA-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