General Information of the Compound
| Compound ID |
CP0470645
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| Compound Name |
(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-carboxylic acid (1-cyclopropylaminooxalyl-butyl)-amide
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| Structure |
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| Formula |
C32H45F2N7O6
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| Molecular Weight |
661.751
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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)NC1CC1
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| InChI |
InChI=1S/C32H45F2N7O6/c1-6-7-21(26(42)30(46)37-18-8-9-18)38-29(45)25-19-10-11-32(33,34)20(19)15-41(25)31(47)24(17(4)5)40-28(44)23(16(2)3)39-27(43)22-14-35-12-13-36-22/h12-14,16-21,23-25H,6-11,15H2,1-5H3,(H,37,46)(H,38,45)(H,39,43)(H,40,44)/t19-,20-,21?,23-,24-,25-/m0/s1
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| InChIKey |
MDSDVWDJDZWTQV-MHQWKZKDSA-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