General Information of the Compound
| Compound ID |
CP0556560
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| Compound Name |
N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(hexanoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]hexanamide
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| Structure |
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| Formula |
C54H60N6O4S2
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| Molecular Weight |
921.246
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| Canonical SMILES |
CCCCCC(=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)CCCCC)c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C54H60N6O4S2/c1-3-5-9-23-47(61)57-49(41-17-11-7-12-18-41)53(63)59-33-15-21-43(59)51-55-35-45(65-51)39-29-25-37(26-30-39)38-27-31-40(32-28-38)46-36-56-52(66-46)44-22-16-34-60(44)54(64)50(42-19-13-8-14-20-42)58-48(62)24-10-6-4-2/h7-8,11-14,17-20,25-32,35-36,43-44,49-50H,3-6,9-10,15-16,21-24,33-34H2,1-2H3,(H,57,61)(H,58,62)/t43-,44-,49-,50+/m0/s1
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| InChIKey |
APLCFYLWDYYSQU-OZLWEJCLSA-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