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

C70H100B4N8O17 — CID 159355701

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-1-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid
SMILESCc1ccc(C[C@H](NC(=O)CCN2C(=O)CCC2(C)C)B(O)O)cc1.Cc1ccc(C[C@H](NC(=O)CCN2CCC(C)(C)C2=O)B(O)O)cc1.Cc1ccc(C[C@H](NC(=O)CCN2CCCC2=O)B(O)O)cc1C.O=C(CCN1CCCC1=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/2C18H27BN2O4.C17H21BN2O5.C17H25BN2O4/c1-13-4-6-14(7-5-13)12-15(19(24)25)20-16(22)9-11-21-17(23)8-10-18(21,2)3;1-13-4-6-14(7-5-13)12-15(19(24)25)20-16(22)8-10-21-11-9-18(2,3)17(21)23;21-16(7-9-20-8-3-6-17(20)22)19-15(18(23)24)10-12-11-25-14-5-2-1-4-13(12)14;1-12-5-6-14(10-13(12)2)11-15(18(23)24)19-16(21)7-9-20-8-3-4-17(20)22/h2*4-7,15,24-25H,8-12H2,1-3H3,(H,20,22);1-2,4-5,11,15,23-24H,3,6-10H2,(H,19,21);5-6,10,15,23-24H,3-4,7-9,11H2,1-2H3,(H,19,21)/t4*15-/m0000/s1
InChIKeyLHWVXQYNOSDESK-XUNZCLAMSA-N
MW1368.86 g/mol
LogP2.35
Rot. Bonds28

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

[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-1-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid (PubChem CID 159355701) has the molecular formula C70H100B4N8O17 and a molecular weight of 1368.86 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-1-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-1-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid
PubChem CID159355701
Molecular FormulaC70H100B4N8O17
Molecular Weight1368.86 g/mol
Exact Mass1368.76
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-1-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid
SMILESCc1ccc(C[C@H](NC(=O)CCN2C(=O)CCC2(C)C)B(O)O)cc1.Cc1ccc(C[C@H](NC(=O)CCN2CCC(C)(C)C2=O)B(O)O)cc1.Cc1ccc(C[C@H](NC(=O)CCN2CCCC2=O)B(O)O)cc1C.O=C(CCN1CCCC1=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/2C18H27BN2O4.C17H21BN2O5.C17H25BN2O4/c1-13-4-6-14(7-5-13)12-15(19(24)25)20-16(22)9-11-21-17(23)8-10-18(21,2)3;1-13-4-6-14(7-5-13)12-15(19(24)25)20-16(22)8-10-21-11-9-18(2,3)17(21)23;21-16(7-9-20-8-3-6-17(20)22)19-15(18(23)24)10-12-11-25-14-5-2-1-4-13(12)14;1-12-5-6-14(10-13(12)2)11-15(18(23)24)19-16(21)7-9-20-8-3-4-17(20)22/h2*4-7,15,24-25H,8-12H2,1-3H3,(H,20,22);1-2,4-5,11,15,23-24H,3,6-10H2,(H,19,21);5-6,10,15,23-24H,3-4,7-9,11H2,1-2H3,(H,19,21)/t4*15-/m0000/s1
InChIKeyLHWVXQYNOSDESK-XUNZCLAMSA-N
XLogP2.35
TPSA372.62 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001368.86
LogP ≤ 52.35
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-1-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-1-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-1-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid (CID 159355701) is [(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-1-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-1-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-1-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid is Cc1ccc(C[C@H](NC(=O)CCN2C(=O)CCC2(C)C)B(O)O)cc1.Cc1ccc(C[C@H](NC(=O)CCN2CCC(C)(C)C2=O)B(O)O)cc1.Cc1ccc(C[C@H](NC(=O)CCN2CCCC2=O)B(O)O)cc1C.O=C(CCN1CCCC1=O)N[C@@H](Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-1-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid?
The InChIKey is LHWVXQYNOSDESK-XUNZCLAMSA-N. The full InChI is InChI=1S/2C18H27BN2O4.C17H21BN2O5.C17H25BN2O4/c1-13-4-6-14(7-5-13)12-15(19(24)25)20-16(22)9-11-21-17(23)8-10-18(21,2)3;1-13-4-6-14(7-5-13)12-15(19(24)25)20-16(22)8-10-21-11-9-18(2,3)17(21)23;21-16(7-9-20-8-3-6-17(20)22)19-15(18(23)24)10-12-11-25-14-5-2-1-4-13(12)14;1-12-5-6-14(10-13(12)2)11-15(18(23)24)19-16(21)7-9-20-8-3-4-17(20)22/h2*4-7,15,24-25H,8-12H2,1-3H3,(H,20,22);1-2,4-5,11,15,23-24H,3,6-10H2,(H,19,21);5-6,10,15,23-24H,3-4,7-9,11H2,1-2H3,(H,19,21)/t4*15-/m0000/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-1-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-1-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid has a molecular weight of 1368.86 g/mol, XLogP of 2.35, 28 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid;[(1R)-1-[3-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-1-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)propanoylamino]-2-(4-methylphenyl)ethyl]boronic acid;[(1R)-2-(3,4-dimethylphenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid is sourced from PubChem (CID 159355701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).