[(1R)-2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]ethyl]boronic acid

C21H25BN2O5 — CID 140861773

IUPAC[(1R)-2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]ethyl]boronic acid
SMILESCOc1ccc(CCC(=O)N[C@@H](Cc2coc3c(C)c(C)ccc23)B(O)O)nc1
InChIInChI=1S/C21H25BN2O5/c1-13-4-8-18-15(12-29-21(18)14(13)2)10-19(22(26)27)24-20(25)9-6-16-5-7-17(28-3)11-23-16/h4-5,7-8,11-12,19,26-27H,6,9-10H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyBTXWTTSUMIASNT-IBGZPJMESA-N
MW396.25 g/mol
LogP2.13
Rot. Bonds8

About [(1R)-2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]ethyl]boronic acid

[(1R)-2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]ethyl]boronic acid (PubChem CID 140861773) has the molecular formula C21H25BN2O5 and a molecular weight of 396.25 g/mol. Its IUPAC name is [(1R)-2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]ethyl]boronic acid
PubChem CID140861773
Molecular FormulaC21H25BN2O5
Molecular Weight396.25 g/mol
Exact Mass396.19
IUPAC Name[(1R)-2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]ethyl]boronic acid
SMILESCOc1ccc(CCC(=O)N[C@@H](Cc2coc3c(C)c(C)ccc23)B(O)O)nc1
InChIInChI=1S/C21H25BN2O5/c1-13-4-8-18-15(12-29-21(18)14(13)2)10-19(22(26)27)24-20(25)9-6-16-5-7-17(28-3)11-23-16/h4-5,7-8,11-12,19,26-27H,6,9-10H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyBTXWTTSUMIASNT-IBGZPJMESA-N
XLogP2.13
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]ethyl]boronic acid (CID 140861773) is [(1R)-2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]ethyl]boronic acid is COc1ccc(CCC(=O)N[C@@H](Cc2coc3c(C)c(C)ccc23)B(O)O)nc1.
What is the InChIKey of [(1R)-2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]ethyl]boronic acid?
The InChIKey is BTXWTTSUMIASNT-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25BN2O5/c1-13-4-8-18-15(12-29-21(18)14(13)2)10-19(22(26)27)24-20(25)9-6-16-5-7-17(28-3)11-23-16/h4-5,7-8,11-12,19,26-27H,6,9-10H2,1-3H3,(H,24,25)/t19-/m0/s1.
What are the key properties of [(1R)-2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]ethyl]boronic acid?
[(1R)-2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]ethyl]boronic acid has a molecular weight of 396.25 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[3-(5-methoxy-2-pyridinyl)propanoylamino]ethyl]boronic acid is sourced from PubChem (CID 140861773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).