General Information of the Compound
| Compound ID |
CP0560777
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| Compound Name |
phenyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
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| Structure |
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| Formula |
C50H52N6O6S2
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| Molecular Weight |
897.136
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| Canonical SMILES |
CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1c1ncc(s1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc(s1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Oc1ccccc1)C(C)C
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| InChI |
InChI=1S/C50H52N6O6S2/c1-31(2)43(53-49(59)61-37-13-7-5-8-14-37)47(57)55-27-11-17-39(55)45-51-29-41(63-45)35-23-19-33(20-24-35)34-21-25-36(26-22-34)42-30-52-46(64-42)40-18-12-28-56(40)48(58)44(32(3)4)54-50(60)62-38-15-9-6-10-16-38/h5-10,13-16,19-26,29-32,39-40,43-44H,11-12,17-18,27-28H2,1-4H3,(H,53,59)(H,54,60)/t39-,40-,43-,44-/m0/s1
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| InChIKey |
ZKPSOCIHHHLQDB-QDPHNKLRSA-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