General Information of the Compound
| Compound ID |
CP0561763
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| Compound Name |
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-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 |
CCCC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(s1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc(s1)[C@@H]1CCCN1C(=O)[C@H](CCCC)NC(=O)OC
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| InChI |
InChI=1S/C42H52N6O6S2/c1-5-7-11-31(45-41(51)53-3)39(49)47-23-9-13-33(47)37-43-25-35(55-37)29-19-15-27(16-20-29)28-17-21-30(22-18-28)36-26-44-38(56-36)34-14-10-24-48(34)40(50)32(12-8-6-2)46-42(52)54-4/h15-22,25-26,31-34H,5-14,23-24H2,1-4H3,(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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| InChIKey |
JTEDFYZQTCDHHY-CUPIEXAXSA-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