General Information of the Compound
| Compound ID |
CP0868535
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| Compound Name |
methyl N-[(3S,6S,9aR)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate
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| Structure |
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| Formula |
C40H48N8O6
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| Molecular Weight |
736.874
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| Canonical SMILES |
COC(=O)N[C@H]1CCC[C@@H]2CC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)cc4)[nH]3)N2C1=O
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| InChI |
InChI=1S/C40H48N8O6/c1-23(2)34(46-40(52)54-4)38(50)47-20-6-9-32(47)35-41-21-30(43-35)26-14-10-24(11-15-26)25-12-16-27(17-13-25)31-22-42-36(44-31)33-19-18-28-7-5-8-29(37(49)48(28)33)45-39(51)53-3/h10-17,21-23,28-29,32-34H,5-9,18-20H2,1-4H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t28-,29+,32+,33+,34+/m1/s1
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| InChIKey |
UNBVOQXPDWSDET-WNOZARMSSA-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