General Information of the Compound
| Compound ID |
CP0951256
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| Compound Name |
methyl N-[(3S,6R,9aS)-3-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-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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| Formula |
C42H50N8O8
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| Molecular Weight |
794.91
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| Canonical SMILES |
COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC[C@@H]7CCC[C@@H](NC(=O)OC)C(=O)N76)[nH]5)cc4)cc3)[nH]1)OCCO2)C(C)C
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| InChI |
InChI=1S/C42H50N8O8/c1-24(2)35(48-41(54)56-4)39(52)49-23-42(57-18-19-58-42)20-34(49)37-44-22-32(46-37)28-14-10-26(11-15-28)25-8-12-27(13-9-25)31-21-43-36(45-31)33-17-16-29-6-5-7-30(38(51)50(29)33)47-40(53)55-3/h8-15,21-22,24,29-30,33-35H,5-7,16-20,23H2,1-4H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t29-,30+,33-,34-,35-/m0/s1
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| InChIKey |
PYADIRWBEZFPNH-SXGOMXFTSA-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