C122H148B6ClF4N13O25 — CID 157070720
[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(4-methylphenyl)-4-oxobutan-2-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-phenylmethoxybutanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-quinoxalin-2-ylbutanoyl)amino]-2-(2-fluorophenyl)ethyl]boronic acid;[(2R)-5-methyl-1-(3-methylphenyl)-4-oxo-5-(pyrazine-2-carbonylamino)hexan-2-yl]boronic acid;[(1R)-3-methyl-1-[[(2S)-2-methyl-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid;[(2R)-1-(4-methylphenyl)-4-oxo-4-[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropyl]butan-2-yl]boronic acid (PubChem CID 157070720) has the molecular formula C122H148B6ClF4N13O25 and a molecular weight of 2372.91 g/mol. Its IUPAC name is [(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(4-methylphenyl)-4-oxobutan-2-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-phenylmethoxybutanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-quinoxalin-2-ylbutanoyl)amino]-2-(2-fluorophenyl)ethyl]boronic acid;[(2R)-5-methyl-1-(3-methylphenyl)-4-oxo-5-(pyrazine-2-carbonylamino)hexan-2-yl]boronic acid;[(1R)-3-methyl-1-[[(2S)-2-methyl-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid;[(2R)-1-(4-methylphenyl)-4-oxo-4-[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropyl]butan-2-yl]boronic acid.
| Compound Name | [(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(4-methylphenyl)-4-oxobutan-2-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-phenylmethoxybutanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-quinoxalin-2-ylbutanoyl)amino]-2-(2-fluorophenyl)ethyl]boronic acid;[(2R)-5-methyl-1-(3-methylphenyl)-4-oxo-5-(pyrazine-2-carbonylamino)hexan-2-yl]boronic acid;[(1R)-3-methyl-1-[[(2S)-2-methyl-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid;[(2R)-1-(4-methylphenyl)-4-oxo-4-[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropyl]butan-2-yl]boronic acid |
|---|---|
| PubChem CID | 157070720 |
| Molecular Formula | C122H148B6ClF4N13O25 |
| Molecular Weight | 2372.91 g/mol |
| Exact Mass | 2372.09 |
| IUPAC Name | [(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(4-methylphenyl)-4-oxobutan-2-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-phenylmethoxybutanoyl)amino]-3-methylbutyl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-quinoxalin-2-ylbutanoyl)amino]-2-(2-fluorophenyl)ethyl]boronic acid;[(2R)-5-methyl-1-(3-methylphenyl)-4-oxo-5-(pyrazine-2-carbonylamino)hexan-2-yl]boronic acid;[(1R)-3-methyl-1-[[(2S)-2-methyl-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid;[(2R)-1-(4-methylphenyl)-4-oxo-4-[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropyl]butan-2-yl]boronic acid |
| SMILES | CC(C)(CC(=O)c1cnc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1F)B(O)O.CC(C)C[C@H](NC(=O)C(C)(C)CC(=O)OCc1ccccc1)B(O)O.CC(C)C[C@H](NC(=O)[C@](C)(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O.Cc1ccc(C[C@H](CC(=O)C2(NC(=O)c3ccc(Cl)cc3)CC2)B(O)O)cc1.Cc1ccc(C[C@H](CC(=O)C2(NC(=O)c3ccccc3C(F)(F)F)CC2)B(O)O)cc1.Cc1cccc(C[C@H](CC(=O)C(C)(C)NC(=O)c2cnccn2)B(O)O)c1 |
| InChI | InChI=1S/C22H23BF3NO4.C22H23BFN3O4.C21H23BClNO4.C20H27BN4O4.C19H24BN3O4.C18H28BNO5/c1-14-6-8-15(9-7-14)12-16(23(30)31)13-19(28)21(10-11-21)27-20(29)17-4-2-3-5-18(17)22(24,25)26;1-22(2,12-19(28)18-13-25-16-9-5-6-10-17(16)26-18)21(29)27-20(23(30)31)11-14-7-3-4-8-15(14)24;1-14-2-4-15(5-3-14)12-17(22(27)28)13-19(25)21(10-11-21)24-20(26)16-6-8-18(23)9-7-16;1-14(2)11-17(21(28)29)24-19(27)20(3,12-15-7-5-4-6-8-15)25-18(26)16-13-22-9-10-23-16;1-13-5-4-6-14(9-13)10-15(20(26)27)11-17(24)19(2,3)23-18(25)16-12-21-7-8-22-16;1-13(2)10-15(19(23)24)20-17(22)18(3,4)11-16(21)25-12-14-8-6-5-7-9-14/h2-9,16,30-31H,10-13H2,1H3,(H,27,29);3-10,13,20,30-31H,11-12H2,1-2H3,(H,27,29);2-9,17,27-28H,10-13H2,1H3,(H,24,26);4-10,13-14,17,28-29H,11-12H2,1-3H3,(H,24,27)(H,25,26);4-9,12,15,26-27H,10-11H2,1-3H3,(H,23,25);5-9,13,15,23-24H,10-12H2,1-4H3,(H,20,22)/t16-;20-;17-;17-,20-;2*15-/m101010/s1 |
| InChIKey | ACJZCCBZTHMWFR-NFXIMFGJSA-N |
| XLogP | 12.16 |
| TPSA | 618.38 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 171 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2372.91 |
| LogP ≤ 5 | 12.16 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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