[(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3,3-dimethylbutyl]-methylborinic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-quinoxalin-2-ylbutanoyl)amino]-2-(2-fluorophenyl)ethyl]boronic acid;[(2R)-5-methyl-1-(4-methylphenyl)-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid

C61H76B3F4N7O11 — CID 157354373

About [(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3,3-dimethylbutyl]-methylborinic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-quinoxalin-2-ylbutanoyl)amino]-2-(2-fluorophenyl)ethyl]boronic acid;[(2R)-5-methyl-1-(4-methylphenyl)-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid

[(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3,3-dimethylbutyl]-methylborinic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-quinoxalin-2-ylbutanoyl)amino]-2-(2-fluorophenyl)ethyl]boronic acid;[(2R)-5-methyl-1-(4-methylphenyl)-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid (PubChem CID 157354373) has the molecular formula C61H76B3F4N7O11 and a molecular weight of 1191.74 g/mol. Its IUPAC name is [(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3,3-dimethylbutyl]-methylborinic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-quinoxalin-2-ylbutanoyl)amino]-2-(2-fluorophenyl)ethyl]boronic acid;[(2R)-5-methyl-1-(4-methylphenyl)-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3,3-dimethylbutyl]-methylborinic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-quinoxalin-2-ylbutanoyl)amino]-2-(2-fluorophenyl)ethyl]boronic acid;[(2R)-5-methyl-1-(4-methylphenyl)-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid
• PubChem CID: 157354373
• Molecular Formula: C61H76B3F4N7O11
• Molecular Weight: 1191.74 g/mol
• Exact Mass: 1191.58
• IUPAC Name: [(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3,3-dimethylbutyl]-methylborinic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-quinoxalin-2-ylbutanoyl)amino]-2-(2-fluorophenyl)ethyl]boronic acid;[(2R)-5-methyl-1-(4-methylphenyl)-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid
• SMILES: CB(O)[C@H](CC(C)(C)C)NC(=O)C(C)(C)CC(=O)c1cnccn1.CC(C)(CC(=O)c1cnc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1F)B(O)O.Cc1ccc(C[C@H](CC(=O)C(C)(C)NC(=O)c2ccccc2C(F)(F)F)B(O)O)cc1
• InChI: InChI=1S/C22H25BF3NO4.C22H23BFN3O4.C17H28BN3O3/c1-14-8-10-15(11-9-14)12-16(23(30)31)13-19(28)21(2,3)27-20(29)17-6-4-5-7-18(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;1-16(2,3)10-14(18(6)24)21-15(23)17(4,5)9-13(22)12-11-19-7-8-20-12/h4-11,16,30-31H,12-13H2,1-3H3,(H,27,29);3-10,13,20,30-31H,11-12H2,1-2H3,(H,27,29);7-8,11,14,24H,9-10H2,1-6H3,(H,21,23)/t16-;20-;14-/m100/s1
• InChIKey: BHXHSHRBHGAXFC-MBHGBXFTSA-N
• XLogP: 7.82
• TPSA: 291.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1191.74
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3,3-dimethylbutyl]-methylborinic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-quinoxalin-2-ylbutanoyl)amino]-2-(2-fluorophenyl)ethyl]boronic acid;[(2R)-5-methyl-1-(4-methylphenyl)-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid?

The IUPAC name of [(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3,3-dimethylbutyl]-methylborinic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-quinoxalin-2-ylbutanoyl)amino]-2-(2-fluorophenyl)ethyl]boronic acid;[(2R)-5-methyl-1-(4-methylphenyl)-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid (CID 157354373) is [(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3,3-dimethylbutyl]-methylborinic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-quinoxalin-2-ylbutanoyl)amino]-2-(2-fluorophenyl)ethyl]boronic acid;[(2R)-5-methyl-1-(4-methylphenyl)-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid.

What is the SMILES notation for [(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3,3-dimethylbutyl]-methylborinic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-quinoxalin-2-ylbutanoyl)amino]-2-(2-fluorophenyl)ethyl]boronic acid;[(2R)-5-methyl-1-(4-methylphenyl)-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid?

The canonical SMILES for [(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3,3-dimethylbutyl]-methylborinic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-quinoxalin-2-ylbutanoyl)amino]-2-(2-fluorophenyl)ethyl]boronic acid;[(2R)-5-methyl-1-(4-methylphenyl)-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid is CB(O)[C@H](CC(C)(C)C)NC(=O)C(C)(C)CC(=O)c1cnccn1.CC(C)(CC(=O)c1cnc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1F)B(O)O.Cc1ccc(C[C@H](CC(=O)C(C)(C)NC(=O)c2ccccc2C(F)(F)F)B(O)O)cc1.

What is the InChIKey of [(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3,3-dimethylbutyl]-methylborinic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-quinoxalin-2-ylbutanoyl)amino]-2-(2-fluorophenyl)ethyl]boronic acid;[(2R)-5-methyl-1-(4-methylphenyl)-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid?

The InChIKey is BHXHSHRBHGAXFC-MBHGBXFTSA-N. The full InChI is InChI=1S/C22H25BF3NO4.C22H23BFN3O4.C17H28BN3O3/c1-14-8-10-15(11-9-14)12-16(23(30)31)13-19(28)21(2,3)27-20(29)17-6-4-5-7-18(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;1-16(2,3)10-14(18(6)24)21-15(23)17(4,5)9-13(22)12-11-19-7-8-20-12/h4-11,16,30-31H,12-13H2,1-3H3,(H,27,29);3-10,13,20,30-31H,11-12H2,1-2H3,(H,27,29);7-8,11,14,24H,9-10H2,1-6H3,(H,21,23)/t16-;20-;14-/m100/s1.

What are the key properties of [(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3,3-dimethylbutyl]-methylborinic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-quinoxalin-2-ylbutanoyl)amino]-2-(2-fluorophenyl)ethyl]boronic acid;[(2R)-5-methyl-1-(4-methylphenyl)-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid?

[(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3,3-dimethylbutyl]-methylborinic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-quinoxalin-2-ylbutanoyl)amino]-2-(2-fluorophenyl)ethyl]boronic acid;[(2R)-5-methyl-1-(4-methylphenyl)-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid has a molecular weight of 1191.74 g/mol, XLogP of 7.82, 23 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3,3-dimethylbutyl]-methylborinic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-quinoxalin-2-ylbutanoyl)amino]-2-(2-fluorophenyl)ethyl]boronic acid;[(2R)-5-methyl-1-(4-methylphenyl)-4-oxo-5-[[2-(trifluoromethyl)benzoyl]amino]hexan-2-yl]boronic acid is sourced from PubChem (CID 157354373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).