General Information of the Compound
| Compound ID |
CP0549331
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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]-2,5,8-trioxo-3-propan-2-yl-1,4,9-triazacyclotetradecane-14-carboxamide
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| Structure |
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| Formula |
C30H43N9O6S
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| Molecular Weight |
657.798
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| Canonical SMILES |
CC(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/C30H43N9O6S/c1-16(2)24-28(45)37-20(10-6-7-13-33-23(41)15-21(27(44)39-24)35-17(3)40)26(43)36-19(11-8-14-34-30(31)32)25(42)29-38-18-9-4-5-12-22(18)46-29/h4-5,9,12,16,19-21,24H,6-8,10-11,13-15H2,1-3H3,(H,33,41)(H,35,40)(H,36,43)(H,37,45)(H,39,44)(H4,31,32,34)/t19-,20-,21-,24-/m0/s1
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| InChIKey |
WKJNTWXQNNBXRN-CIEVZJJWSA-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