General Information of the Compound
| Compound ID |
CP0947390
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| Compound Name |
Methyl {(S)-1-[(S)-2-(5-{4'-tert-butyl-6-[(2-{(S)-1-[(R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl}-1H-imidazol-5-yl)buta-1,3-diynyl]biphenyl-3-yl}-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-2-methylpropyl}carbamate dihydrochloride
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| Structure |
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| Formula |
C51H58Cl2N8O6
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| Molecular Weight |
949.981
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| Canonical SMILES |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3ccc(C(C)(C)C)cc3)c2)[nH]1)C(C)C.Cl.Cl
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| InChI |
InChI=1S/C51H56N8O6.2ClH/c1-32(2)43(56-49(62)64-6)47(60)58-27-14-20-42(58)46-53-31-40(55-46)36-22-21-33(39(29-36)34-23-25-37(26-24-34)51(3,4)5)15-11-12-18-38-30-52-45(54-38)41-19-13-28-59(41)48(61)44(57-50(63)65-7)35-16-9-8-10-17-35;;/h8-10,16-17,21-26,29-32,41-44H,13-14,19-20,27-28H2,1-7H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63);2*1H/t41-,42-,43-,44+;;/m0../s1
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| InChIKey |
BQMAPYJJMKEJJS-MFVNDEGASA-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