General Information of the Compound
| Compound ID |
CP0686858
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| Compound Name |
1N-[1-benzyloxymethyl-2-[1-methylsulfonylspiro[2,3-dihydro-1H-indole-3,4'-(hexahydropyridine)]-1-yl]-2-oxo-(1R)-ethyl]-2-aminomethylcarboxamido-3-hydroxy-(2S)-propanamide; Trifluoroacetate
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| Structure |
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| Formula |
C30H38F3N5O9S
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| Molecular Weight |
701.721
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| Canonical SMILES |
CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)[C@H](CO)NC(=O)CN)CC2)c2ccccc21.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C28H37N5O7S.C2HF3O2/c1-41(38,39)33-19-28(21-9-5-6-10-24(21)33)11-13-32(14-12-28)27(37)23(18-40-17-20-7-3-2-4-8-20)31-26(36)22(16-34)30-25(35)15-29;3-2(4,5)1(6)7/h2-10,22-23,34H,11-19,29H2,1H3,(H,30,35)(H,31,36);(H,6,7)/t22-,23+;/m0./s1
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| InChIKey |
CIKDYZHNAWXDEF-PEADMDKFSA-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