General Information of the Compound
| Compound ID |
CP0931254
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| Compound Name |
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
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| Structure |
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| Formula |
C48H52N8O8
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| Molecular Weight |
868.992
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| Canonical SMILES |
COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
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| InChI |
InChI=1S/C48H52N8O8/c1-26(2)40(53-47(59)62-4)45(57)55-17-9-12-37(55)44-50-35-16-14-29-20-34-32-15-13-30(19-31(32)25-64-39(34)21-33(29)42(35)52-44)36-22-49-43(51-36)38-18-27(24-61-3)23-56(38)46(58)41(54-48(60)63-5)28-10-7-6-8-11-28/h6-8,10-11,13-16,19-22,26-27,37-38,40-41H,9,12,17-18,23-25H2,1-5H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t27-,37-,38-,40-,41+/m0/s1
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| InChIKey |
VDZUVXBTHOADTK-LBJGZVHDSA-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