General Information of the Compound
| Compound ID |
CP0549727
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| Compound Name |
(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-(2-methylpropyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide
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| Structure |
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| Formula |
C31H45N9O6S
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| Molecular Weight |
671.825
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1)NC(C)=O
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| InChI |
InChI=1S/C31H45N9O6S/c1-17(2)15-22-28(45)38-21(10-6-7-13-34-25(42)16-23(29(46)39-22)36-18(3)41)27(44)37-20(11-8-14-35-31(32)33)26(43)30-40-19-9-4-5-12-24(19)47-30/h4-5,9,12,17,20-23H,6-8,10-11,13-16H2,1-3H3,(H,34,42)(H,36,41)(H,37,44)(H,38,45)(H,39,46)(H4,32,33,35)/t20-,21-,22-,23-/m0/s1
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| InChIKey |
IWSNQHXPYYMOLJ-MLCQCVOFSA-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