General Information of the Compound
| Compound ID |
CP0533982
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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]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
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| Structure |
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| Formula |
C38H42N8O6S2
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| Molecular Weight |
770.938
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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](Cc1cccs1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1
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| InChI |
InChI=1S/C38H42N8O6S2/c39-27(19-22-9-13-24(47)14-10-22)34(50)44-30(20-23-11-15-25(48)16-12-23)35(51)45-31(21-26-5-4-18-53-26)36(52)43-29(7-3-17-42-38(40)41)33(49)37-46-28-6-1-2-8-32(28)54-37/h1-2,4-6,8-16,18,27,29-31,47-48H,3,7,17,19-21,39H2,(H,43,52)(H,44,50)(H,45,51)(H4,40,41,42)/t27-,29-,30-,31-/m0/s1
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| InChIKey |
IYHALGWRDPSZCQ-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