General Information of the Compound
| Compound ID |
CP0540897
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| Compound Name |
methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
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| Structure |
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| Formula |
C46H44N6O6S2
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| Molecular Weight |
841.028
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| Canonical SMILES |
COC(=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)OC)c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C46H44N6O6S2/c1-57-45(55)49-39(33-11-5-3-6-12-33)43(53)51-25-9-15-35(51)41-47-27-37(59-41)31-21-17-29(18-22-31)30-19-23-32(24-20-30)38-28-48-42(60-38)36-16-10-26-52(36)44(54)40(50-46(56)58-2)34-13-7-4-8-14-34/h3-8,11-14,17-24,27-28,35-36,39-40H,9-10,15-16,25-26H2,1-2H3,(H,49,55)(H,50,56)/t35-,36-,39-,40+/m0/s1
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| InChIKey |
GPORAMICNFYEOI-DXPXTPKUSA-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