General Information of the Compound
| Compound ID |
CP0451756
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| Compound Name |
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
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| Structure |
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| Formula |
C40H44N8O8S
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| Molecular Weight |
796.907
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| Canonical SMILES |
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1
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| InChI |
InChI=1S/C40H44N8O8S/c41-27(18-22-7-12-25(49)13-8-22)36(54)46-30(19-23-9-14-26(50)15-10-23)38(56)47-31(20-24-11-16-32(51)33(52)21-24)37(55)45-29(5-3-17-44-40(42)43)35(53)39-48-28-4-1-2-6-34(28)57-39/h1-2,4,6-16,21,27,29-31,49-52H,3,5,17-20,41H2,(H,45,55)(H,46,54)(H,47,56)(H4,42,43,44)/t27-,29-,30-,31-/m0/s1
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| InChIKey |
QQMXOLLMNWUELB-QBCKSJLUSA-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