General Information of the Compound
| Compound ID |
CP0532086
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| Compound Name |
(S)-1-((S)-2-amino-3-(4-hydroxyphenyl)propanoyl)-N-((S)-1-((S)-1-((2R,3R,4S,5S,6S)-6-carbamoyl-3,4,5-trihydroxy-tetrahydro-2H-pyran-2-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C40H47N7O10
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| Molecular Weight |
785.855
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| Canonical SMILES |
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(N)=O
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| InChI |
InChI=1S/C40H47N7O10/c41-26(17-22-12-14-24(48)15-13-22)40(56)47-16-6-11-30(47)38(55)45-29(19-23-20-43-27-10-5-4-9-25(23)27)36(53)44-28(18-21-7-2-1-3-8-21)37(54)46-39-33(51)31(49)32(50)34(57-39)35(42)52/h1-5,7-10,12-15,20,26,28-34,39,43,48-51H,6,11,16-19,41H2,(H2,42,52)(H,44,53)(H,45,55)(H,46,54)/t26-,28-,29-,30-,31-,32-,33+,34-,39+/m0/s1
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| InChIKey |
DFDWKXIOPPPYQH-GSWTZQOUSA-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