General Information of the Compound
| Compound ID |
CP0549481
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| Compound Name |
ethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
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| Structure |
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| Formula |
C42H52N6O6S2
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| Molecular Weight |
801.048
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| Canonical SMILES |
CCOC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc(s1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc(s1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC)C(C)C
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| InChI |
InChI=1S/C42H52N6O6S2/c1-7-53-41(51)45-35(25(3)4)39(49)47-21-9-11-31(47)37-43-23-33(55-37)29-17-13-27(14-18-29)28-15-19-30(20-16-28)34-24-44-38(56-34)32-12-10-22-48(32)40(50)36(26(5)6)46-42(52)54-8-2/h13-20,23-26,31-32,35-36H,7-12,21-22H2,1-6H3,(H,45,51)(H,46,52)/t31-,32-,35-,36-/m0/s1
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| InChIKey |
KJZDVLGUVSCAGG-VOIOCNMVSA-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