C143H194B8Cl2F4N12O33 — CID 158404286
[(1R)-1-[[(2S)-2-benzyl-2-methyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3-methylbutyl]boronic acid;[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]boronic acid;[(3R)-1-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-5-methyl-1-oxohexan-3-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-5-phenylpentanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[[2,2-dimethyl-4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclopropanecarbonyl]amino]butyl]boronic acid;[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid;[(1R)-1-[[1-(2-oxopropyl)cyclopropanecarbonyl]amino]-2-phenylethyl]boronic acid (PubChem CID 158404286) has the molecular formula C143H194B8Cl2F4N12O33 and a molecular weight of 2842.57 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-benzyl-2-methyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3-methylbutyl]boronic acid;[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]boronic acid;[(3R)-1-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-5-methyl-1-oxohexan-3-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-5-phenylpentanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[[2,2-dimethyl-4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclopropanecarbonyl]amino]butyl]boronic acid;[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid;[(1R)-1-[[1-(2-oxopropyl)cyclopropanecarbonyl]amino]-2-phenylethyl]boronic acid.
| Compound Name | [(1R)-1-[[(2S)-2-benzyl-2-methyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3-methylbutyl]boronic acid;[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]boronic acid;[(3R)-1-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-5-methyl-1-oxohexan-3-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-5-phenylpentanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[[2,2-dimethyl-4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclopropanecarbonyl]amino]butyl]boronic acid;[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid;[(1R)-1-[[1-(2-oxopropyl)cyclopropanecarbonyl]amino]-2-phenylethyl]boronic acid |
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| PubChem CID | 158404286 |
| Molecular Formula | C143H194B8Cl2F4N12O33 |
| Molecular Weight | 2842.57 g/mol |
| Exact Mass | 2841.39 |
| IUPAC Name | [(1R)-1-[[(2S)-2-benzyl-2-methyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3-methylbutyl]boronic acid;[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]boronic acid;[(3R)-1-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-5-methyl-1-oxohexan-3-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-5-phenylpentanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[[2,2-dimethyl-4-oxo-4-[2-(trifluoromethyl)phenyl]butanoyl]amino]-3-methylbutyl]boronic acid;[(1R)-3-methyl-1-[[1-(2-oxo-2-pyrazin-2-ylethyl)cyclopropanecarbonyl]amino]butyl]boronic acid;[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid;[(1R)-1-[[1-(2-oxopropyl)cyclopropanecarbonyl]amino]-2-phenylethyl]boronic acid |
| SMILES | CC(=O)CC1(C(=O)N[C@@H](Cc2ccccc2)B(O)O)CC1.CC(C)(C)OC(=O)CC1(C(=O)N[C@@H](Cc2ccccc2)B(O)O)CCC1.CC(C)C[C@H](CC(=O)C1(NC(=O)c2ccc(Cl)cc2)CC1)B(O)O.CC(C)C[C@H](NC(=O)C(C)(C)CC(=O)Cc1ccccc1)B(O)O.CC(C)C[C@H](NC(=O)C(C)(C)CC(=O)c1ccccc1C(F)(F)F)B(O)O.CC(C)C[C@H](NC(=O)C1(CC(=O)c2cnccn2)CC1)B(O)O.CC(C)C[C@H](NC(=O)[C@](C)(CC(=O)c1cnccn1)Cc1ccccc1)B(O)O.O=C(NC1(C(=O)C[C@@H](Cc2ccccc2F)B(O)O)CC1)c1ccc(Cl)cc1 |
| InChI | InChI=1S/C21H28BN3O4.C20H20BClFNO4.C19H28BNO5.C18H25BF3NO4.C18H28BNO4.C17H23BClNO4.C15H22BN3O4.C15H20BNO4/c1-15(2)11-19(22(28)29)25-20(27)21(3,12-16-7-5-4-6-8-16)13-18(26)17-14-23-9-10-24-17;22-16-7-5-13(6-8-16)19(26)24-20(9-10-20)18(25)12-15(21(27)28)11-14-3-1-2-4-17(14)23;1-18(2,3)26-16(22)13-19(10-7-11-19)17(23)21-15(20(24)25)12-14-8-5-4-6-9-14;1-11(2)9-15(19(26)27)23-16(25)17(3,4)10-14(24)12-7-5-6-8-13(12)18(20,21)22;1-13(2)10-16(19(23)24)20-17(22)18(3,4)12-15(21)11-14-8-6-5-7-9-14;1-11(2)9-13(18(23)24)10-15(21)17(7-8-17)20-16(22)12-3-5-14(19)6-4-12;1-10(2)7-13(16(22)23)19-14(21)15(3-4-15)8-12(20)11-9-17-5-6-18-11;1-11(18)10-15(7-8-15)14(19)17-13(16(20)21)9-12-5-3-2-4-6-12/h4-10,14-15,19,28-29H,11-13H2,1-3H3,(H,25,27);1-8,15,27-28H,9-12H2,(H,24,26);4-6,8-9,15,24-25H,7,10-13H2,1-3H3,(H,21,23);5-8,11,15,26-27H,9-10H2,1-4H3,(H,23,25);5-9,13,16,23-24H,10-12H2,1-4H3,(H,20,22);3-6,11,13,23-24H,7-10H2,1-2H3,(H,20,22);5-6,9-10,13,22-23H,3-4,7-8H2,1-2H3,(H,19,21);2-6,13,20-21H,7-10H2,1H3,(H,17,19)/t19-,21-;3*15-;16-;3*13-/m01000100/s1 |
| InChIKey | GYMHAAUIBACKJC-MVOTWPMKSA-N |
| XLogP | 14.17 |
| TPSA | 753.83 Ų |
| H-Bond Donors | 24 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 65 |
| Heavy Atoms | 202 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2842.57 |
| LogP ≤ 5 | 14.17 |
| H-Bond Donors ≤ 5 | 24 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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