General Information of the Compound
| Compound ID |
CP0579026
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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-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide
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| Structure |
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| Formula |
C34H43N9O7S
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| Molecular Weight |
721.841
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| Canonical SMILES |
CC(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1
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| InChI |
InChI=1S/C34H43N9O7S/c1-19(44)39-26-18-28(46)37-15-5-4-8-24(41-31(49)25(42-32(26)50)17-20-11-13-21(45)14-12-20)30(48)40-23(9-6-16-38-34(35)36)29(47)33-43-22-7-2-3-10-27(22)51-33/h2-3,7,10-14,23-26,45H,4-6,8-9,15-18H2,1H3,(H,37,46)(H,39,44)(H,40,48)(H,41,49)(H,42,50)(H4,35,36,38)/t23-,24-,25-,26-/m0/s1
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| InChIKey |
UPDFOAXKIVEQLH-CQJMVLFOSA-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