General Information of the Compound
| Compound ID |
CP0547985
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| Compound Name |
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
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| Structure |
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| Formula |
C36H40N6O6S2
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| Molecular Weight |
716.886
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| Canonical SMILES |
COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(s1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc(s1)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)OC
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| InChI |
InChI=1S/C36H40N6O6S2/c1-21(39-35(45)47-3)33(43)41-17-5-7-27(41)31-37-19-29(49-31)25-13-9-23(10-14-25)24-11-15-26(16-12-24)30-20-38-32(50-30)28-8-6-18-42(28)34(44)22(2)40-36(46)48-4/h9-16,19-22,27-28H,5-8,17-18H2,1-4H3,(H,39,45)(H,40,46)/t21-,22-,27-,28-/m0/s1
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| InChIKey |
YAMXBIDROXVUDE-MPPVQRIUSA-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