General Information of the Compound
| Compound ID |
CP0452050
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| Compound Name |
(3R,4S)-3-acetamido-4-[[amino-[4-(4-phenyltriazol-1-yl)butanoylamino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
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| Structure |
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| Formula |
C24H31N7O8
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| Molecular Weight |
545.553
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| Canonical SMILES |
CC(=O)N[C@@H]1[C@@H](NC(=N)NC(=O)CCCn2cc(nn2)-c2ccccc2)C=C(OC1[C@H](O)[C@H](O)CO)C(O)=O
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| InChI |
InChI=1S/C24H31N7O8/c1-13(33)26-20-15(10-18(23(37)38)39-22(20)21(36)17(34)12-32)27-24(25)28-19(35)8-5-9-31-11-16(29-30-31)14-6-3-2-4-7-14/h2-4,6-7,10-11,15,17,20-22,32,34,36H,5,8-9,12H2,1H3,(H,26,33)(H,37,38)(H3,25,27,28,35)/t15-,17+,20+,21+,22?/m0/s1
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| InChIKey |
SPSOHPCVZGUFCT-RIXVHVNOSA-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