General Information of the Compound
| Compound ID |
CP0448102
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| Compound Name |
(S)-2-(3-{[(1S,5S,6R)-4,4-Difluoro-2-((S)-3-methyl-2-{(S)-3-methyl-2-[(pyrazine-2-carbonyl)-amino]-butyrylamino}-butyryl)-octahydro-cyclopenta[c]pyrrole-1-carbonyl]-amino}-2-oxo-hexanoylamino)-3-phenyl-propionic acid
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| Structure |
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| Formula |
C38H49F2N7O8
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| Molecular Weight |
769.847
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| Canonical SMILES |
CCCC(NC(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C38H49F2N7O8/c1-6-10-25(31(48)35(52)44-26(37(54)55)17-22-11-8-7-9-12-22)43-34(51)30-23-13-14-38(39,40)24(23)19-47(30)36(53)29(21(4)5)46-33(50)28(20(2)3)45-32(49)27-18-41-15-16-42-27/h7-9,11-12,15-16,18,20-21,23-26,28-30H,6,10,13-14,17,19H2,1-5H3,(H,43,51)(H,44,52)(H,45,49)(H,46,50)(H,54,55)/t23-,24-,25?,26-,28-,29-,30-/m0/s1
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| InChIKey |
GQJARERQOLLEGX-UYSZQTILSA-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