General Information of the Compound
| Compound ID |
CP0575365
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| Compound Name |
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-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 |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(s1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc(s1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
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| InChI |
InChI=1S/C42H52N6O6S2/c1-41(2,3)33(45-39(51)53-7)37(49)47-21-9-11-29(47)35-43-23-31(55-35)27-17-13-25(14-18-27)26-15-19-28(20-16-26)32-24-44-36(56-32)30-12-10-22-48(30)38(50)34(42(4,5)6)46-40(52)54-8/h13-20,23-24,29-30,33-34H,9-12,21-22H2,1-8H3,(H,45,51)(H,46,52)/t29-,30-,33+,34+/m0/s1
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| InChIKey |
VMGHAXDIIIPZHM-XITCCLNHSA-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