General Information of the Compound
| Compound ID |
CP0916928
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| Compound Name |
Methyl {(S)-1-[(S)-2-(5-{6-[(2-{(S)-1-[(R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl}-1H-imidazol-5-yl)buta-1,3-diynyl]-5-methylbiphenyl-3-yl}-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-2-methylpropyl}carbamate dihydrochloride
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| Structure |
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| Formula |
C48H52Cl2N8O6
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| Molecular Weight |
907.9
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| Canonical SMILES |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(C)c(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3ccccc3)c2)[nH]1)C(C)C.Cl.Cl
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| InChI |
InChI=1S/C48H50N8O6.2ClH/c1-30(2)41(53-47(59)61-4)45(57)55-24-15-23-40(55)44-50-29-38(52-44)34-26-31(3)36(37(27-34)32-16-8-6-9-17-32)21-13-12-20-35-28-49-43(51-35)39-22-14-25-56(39)46(58)42(54-48(60)62-5)33-18-10-7-11-19-33;;/h6-11,16-19,26-30,39-42H,14-15,22-25H2,1-5H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60);2*1H/t39-,40-,41-,42+;;/m0../s1
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| InChIKey |
QTRDWBVLHZGUCW-WTMYFBLBSA-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