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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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11
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Hydrogen bond donors
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3
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Rotatable bonds
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15
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Topological polar surface area
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129.31
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Molecular weight
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627.29
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XLogP
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3.65
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No. Lipinski's rules broken
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2
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SMILES / InChI / InChIKey
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Canonical SMILES
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COCC1=C(C(=O)OC)C(N(C(=O)N1)C(=O)NCCCN1CCC(CC1)c1cccc(c1)NC(=O)CC)c1ccc(c(c1)F)F
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Isomeric SMILES
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COCC1=C(C(=O)OC)[C@@H](N(C(=O)N1)C(=O)NCCCN1CCC(CC1)c1cccc(c1)NC(=O)CC)c1ccc(c(c1)F)F
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InChI
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InChI=1S/C32H39F2N5O6/c1-4-27(40)36-23-8-5-7-21(17-23)20-11-15-38(16-12-20)14-6-13-35-31(42)39-29(22-9-10-24(33)25(34)18-22)28(30(41)45-3)26(19-44-2)37-32(39)43/h5,7-10,17-18,20,29H,4,6,11-16,19H2,1-3H3,(H,35,42)(H,36,40)(H,37,43)/t29-/m0/s1
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InChI Key
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PTSDBXLVMLZQHY-LJAQVGFWSA-N
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