[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(4-methylphenyl)-4-oxobutan-2-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3-methylbutyl]-methylborinic 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;[(2R)-1-(4-methylphenyl)-4-oxo-4-[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropyl]butan-2-yl]boronic acid

C100H119B5ClF4N11O19 — CID 158715688

About [(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(4-methylphenyl)-4-oxobutan-2-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3-methylbutyl]-methylborinic 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;[(2R)-1-(4-methylphenyl)-4-oxo-4-[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropyl]butan-2-yl]boronic acid

[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(4-methylphenyl)-4-oxobutan-2-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3-methylbutyl]-methylborinic 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;[(2R)-1-(4-methylphenyl)-4-oxo-4-[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropyl]butan-2-yl]boronic acid (PubChem CID 158715688) has the molecular formula C100H119B5ClF4N11O19 and a molecular weight of 1944.61 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-pyrazin-2-ylbutanoyl)amino]-3-methylbutyl]-methylborinic 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;[(2R)-1-(4-methylphenyl)-4-oxo-4-[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropyl]butan-2-yl]boronic acid.

Molecular Properties

• 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-pyrazin-2-ylbutanoyl)amino]-3-methylbutyl]-methylborinic 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;[(2R)-1-(4-methylphenyl)-4-oxo-4-[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropyl]butan-2-yl]boronic acid
• PubChem CID: 158715688
• Molecular Formula: C100H119B5ClF4N11O19
• Molecular Weight: 1944.61 g/mol
• Exact Mass: 1943.88
• 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-pyrazin-2-ylbutanoyl)amino]-3-methylbutyl]-methylborinic 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;[(2R)-1-(4-methylphenyl)-4-oxo-4-[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropyl]butan-2-yl]boronic acid
• SMILES: CB(O)[C@H](CC(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)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.C19H24BN3O4.C16H26BN3O3/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;1-13-5-4-6-14(9-13)10-15(20(26)27)11-17(24)19(2,3)23-18(25)16-12-21-7-8-22-16;1-11(2)8-14(17(5)23)20-15(22)16(3,4)9-13(21)12-10-18-6-7-19-12/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);4-9,12,15,26-27H,10-11H2,1-3H3,(H,23,25);6-7,10-11,14,23H,8-9H2,1-5H3,(H,20,22)/t16-;20-;17-;15-;14-/m10110/s1
• InChIKey: IJGXEJXTXMCCJW-LEZCSACYSA-N
• XLogP: 11.48
• TPSA: 490.26 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 40
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1944.61
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(4-methylphenyl)-4-oxobutan-2-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3-methylbutyl]-methylborinic 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;[(2R)-1-(4-methylphenyl)-4-oxo-4-[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropyl]butan-2-yl]boronic acid?

The IUPAC name of [(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(4-methylphenyl)-4-oxobutan-2-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3-methylbutyl]-methylborinic 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;[(2R)-1-(4-methylphenyl)-4-oxo-4-[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropyl]butan-2-yl]boronic acid (CID 158715688) 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-pyrazin-2-ylbutanoyl)amino]-3-methylbutyl]-methylborinic 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;[(2R)-1-(4-methylphenyl)-4-oxo-4-[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropyl]butan-2-yl]boronic acid.

What is the SMILES notation for [(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(4-methylphenyl)-4-oxobutan-2-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3-methylbutyl]-methylborinic 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;[(2R)-1-(4-methylphenyl)-4-oxo-4-[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropyl]butan-2-yl]boronic acid?

The canonical SMILES for [(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(4-methylphenyl)-4-oxobutan-2-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3-methylbutyl]-methylborinic 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;[(2R)-1-(4-methylphenyl)-4-oxo-4-[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropyl]butan-2-yl]boronic acid is CB(O)[C@H](CC(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)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.

What is the InChIKey of [(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(4-methylphenyl)-4-oxobutan-2-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3-methylbutyl]-methylborinic 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;[(2R)-1-(4-methylphenyl)-4-oxo-4-[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropyl]butan-2-yl]boronic acid?

The InChIKey is IJGXEJXTXMCCJW-LEZCSACYSA-N. The full InChI is InChI=1S/C22H23BF3NO4.C22H23BFN3O4.C21H23BClNO4.C19H24BN3O4.C16H26BN3O3/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;1-13-5-4-6-14(9-13)10-15(20(26)27)11-17(24)19(2,3)23-18(25)16-12-21-7-8-22-16;1-11(2)8-14(17(5)23)20-15(22)16(3,4)9-13(21)12-10-18-6-7-19-12/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);4-9,12,15,26-27H,10-11H2,1-3H3,(H,23,25);6-7,10-11,14,23H,8-9H2,1-5H3,(H,20,22)/t16-;20-;17-;15-;14-/m10110/s1.

What are the key properties of [(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(4-methylphenyl)-4-oxobutan-2-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3-methylbutyl]-methylborinic 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;[(2R)-1-(4-methylphenyl)-4-oxo-4-[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropyl]butan-2-yl]boronic acid?

[(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(4-methylphenyl)-4-oxobutan-2-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3-methylbutyl]-methylborinic 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;[(2R)-1-(4-methylphenyl)-4-oxo-4-[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropyl]butan-2-yl]boronic acid has a molecular weight of 1944.61 g/mol, XLogP of 11.48, 40 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-[1-[(4-chlorobenzoyl)amino]cyclopropyl]-1-(4-methylphenyl)-4-oxobutan-2-yl]boronic acid;[(1R)-1-[(2,2-dimethyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3-methylbutyl]-methylborinic 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;[(2R)-1-(4-methylphenyl)-4-oxo-4-[1-[[2-(trifluoromethyl)benzoyl]amino]cyclopropyl]butan-2-yl]boronic acid is sourced from PubChem (CID 158715688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).