General Information of the Compound
| Compound ID |
CP0911505
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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]-1,1':3',1''-terphenyl-3-yl}-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-2-methylpropyl}carbamate dihydrochloride
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| Structure |
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| Formula |
C53H54Cl2N8O6
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| Molecular Weight |
969.971
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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(-c3cccc(-c4ccccc4)c3)c2)[nH]1)C(C)C.Cl.Cl
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| InChI |
InChI=1S/C53H52N8O6.2ClH/c1-34(2)46(58-52(64)66-3)50(62)60-28-15-25-45(60)49-55-33-43(57-49)40-27-26-36(42(31-40)39-22-13-21-38(30-39)35-16-7-5-8-17-35)18-11-12-23-41-32-54-48(56-41)44-24-14-29-61(44)51(63)47(59-53(65)67-4)37-19-9-6-10-20-37;;/h5-10,13,16-17,19-22,26-27,30-34,44-47H,14-15,24-25,28-29H2,1-4H3,(H,54,56)(H,55,57)(H,58,64)(H,59,65);2*1H/t44-,45-,46-,47+;;/m0../s1
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| InChIKey |
MKRXYOLOOVOWQH-JYIZQLJCSA-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