General Information of the Compound
| Compound ID |
CP0527833
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| Compound Name |
(2S,3S,4S,5S)-4-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
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| Structure |
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| Formula |
C40H54N2O4
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| Molecular Weight |
626.882
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| Canonical SMILES |
COc1ccc(cc1CN[C@H]1[C@@H]([C@H](N([C@H]1c1ccccc1)C(=O)C1CCCCC1)C(O)=O)C(C)(C)C)C12CC3CC(CC(C3)C1)C2
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| InChI |
InChI=1S/C40H54N2O4/c1-39(2,3)33-34(35(28-11-7-5-8-12-28)42(36(33)38(44)45)37(43)29-13-9-6-10-14-29)41-24-30-20-31(15-16-32(30)46-4)40-21-25-17-26(22-40)19-27(18-25)23-40/h5,7-8,11-12,15-16,20,25-27,29,33-36,41H,6,9-10,13-14,17-19,21-24H2,1-4H3,(H,44,45)/t25?,26?,27?,33-,34-,35-,36-,40?/m0/s1
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| InChIKey |
DPRKNWJDUFJKIX-HHPCUSBKSA-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