General Information of the Compound
| Compound ID |
CP0556566
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| Compound Name |
N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(butanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide
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| Structure |
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| Formula |
C50H52N6O4S2
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| Molecular Weight |
865.138
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| Canonical SMILES |
CCCC(=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)CCC)c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C50H52N6O4S2/c1-3-13-43(57)53-45(37-15-7-5-8-16-37)49(59)55-29-11-19-39(55)47-51-31-41(61-47)35-25-21-33(22-26-35)34-23-27-36(28-24-34)42-32-52-48(62-42)40-20-12-30-56(40)50(60)46(54-44(58)14-4-2)38-17-9-6-10-18-38/h5-10,15-18,21-28,31-32,39-40,45-46H,3-4,11-14,19-20,29-30H2,1-2H3,(H,53,57)(H,54,58)/t39-,40-,45+,46+/m0/s1
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| InChIKey |
RGBUXGVFCASFTA-FDVQSTIFSA-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