General Information of the Compound
| Compound ID |
CP0533744
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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-methyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide
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| Structure |
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| Formula |
C28H39N9O6S
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| Molecular Weight |
629.744
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| Canonical SMILES |
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/C28H39N9O6S/c1-15-24(41)36-19(9-5-6-12-31-22(39)14-20(26(43)33-15)34-16(2)38)25(42)35-18(10-7-13-32-28(29)30)23(40)27-37-17-8-3-4-11-21(17)44-27/h3-4,8,11,15,18-20H,5-7,9-10,12-14H2,1-2H3,(H,31,39)(H,33,43)(H,34,38)(H,35,42)(H,36,41)(H4,29,30,32)/t15-,18-,19-,20-/m0/s1
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| InChIKey |
ZQAJCRKPCMIAGU-KNTRFNDTSA-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