[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid

C72H98B4N8O20S — CID 162228939

About [(1R)-2-(1-benzofuran-3-yl)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid (PubChem CID 162228939) has the molecular formula C72H98B4N8O20S and a molecular weight of 1470.93 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-2-(1-benzofuran-3-yl)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid
• PubChem CID: 162228939
• Molecular Formula: C72H98B4N8O20S
• Molecular Weight: 1470.93 g/mol
• Exact Mass: 1470.70
• IUPAC Name: [(1R)-2-(1-benzofuran-3-yl)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid
• SMILES: CC1(C)CCC(=O)N1CCC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O.Cc1ccc(C[C@H](NC(=O)CCN2CCCCC2=O)B(O)O)cc1C.O=C(CCN1CCCCC1=O)N[C@@H](Cc1coc2ccccc12)B(O)O.O=C(CCN1CCCCS1(=O)=O)N[C@@H](Cc1coc2ccccc12)B(O)O
• InChI: InChI=1S/C19H25BN2O5.C18H23BN2O5.C18H27BN2O4.C17H23BN2O6S/c1-19(2)9-7-18(24)22(19)10-8-17(23)21-16(20(25)26)11-13-12-27-15-6-4-3-5-14(13)15;22-17(8-10-21-9-4-3-7-18(21)23)20-16(19(24)25)11-13-12-26-15-6-2-1-5-14(13)15;1-13-6-7-15(11-14(13)2)12-16(19(24)25)20-17(22)8-10-21-9-4-3-5-18(21)23;21-17(7-9-20-8-3-4-10-27(20,24)25)19-16(18(22)23)11-13-12-26-15-6-2-1-5-14(13)15/h3-6,12,16,25-26H,7-11H2,1-2H3,(H,21,23);1-2,5-6,12,16,24-25H,3-4,7-11H2,(H,20,22);6-7,11,16,24-25H,3-5,8-10,12H2,1-2H3,(H,20,22);1-2,5-6,12,16,22-23H,3-4,7-11H2,(H,19,21)/t4*16-/m0000/s1
• InChIKey: ZVDLNFOXKCDFRR-QLTNYYLQSA-N
• XLogP: 3.17
• TPSA: 415.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1470.93
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid?

The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid (CID 162228939) is [(1R)-2-(1-benzofuran-3-yl)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid.

What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid?

The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid is CC1(C)CCC(=O)N1CCC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O.Cc1ccc(C[C@H](NC(=O)CCN2CCCCC2=O)B(O)O)cc1C.O=C(CCN1CCCCC1=O)N[C@@H](Cc1coc2ccccc12)B(O)O.O=C(CCN1CCCCS1(=O)=O)N[C@@H](Cc1coc2ccccc12)B(O)O.

What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid?

The InChIKey is ZVDLNFOXKCDFRR-QLTNYYLQSA-N. The full InChI is InChI=1S/C19H25BN2O5.C18H23BN2O5.C18H27BN2O4.C17H23BN2O6S/c1-19(2)9-7-18(24)22(19)10-8-17(23)21-16(20(25)26)11-13-12-27-15-6-4-3-5-14(13)15;22-17(8-10-21-9-4-3-7-18(21)23)20-16(19(24)25)11-13-12-26-15-6-2-1-5-14(13)15;1-13-6-7-15(11-14(13)2)12-16(19(24)25)20-17(22)8-10-21-9-4-3-5-18(21)23;21-17(7-9-20-8-3-4-10-27(20,24)25)19-16(18(22)23)11-13-12-26-15-6-2-1-5-14(13)15/h3-6,12,16,25-26H,7-11H2,1-2H3,(H,21,23);1-2,5-6,12,16,24-25H,3-4,7-11H2,(H,20,22);6-7,11,16,24-25H,3-5,8-10,12H2,1-2H3,(H,20,22);1-2,5-6,12,16,22-23H,3-4,7-11H2,(H,19,21)/t4*16-/m0000/s1.

What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid?

[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid has a molecular weight of 1470.93 g/mol, XLogP of 3.17, 28 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(1-benzofuran-3-yl)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(1,1-dioxothiazinan-2-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid is sourced from PubChem (CID 162228939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).