[(1R)-2-(1-benzofuran-3-yl)-1-[[7-[3-cyano-4-[ethyl(oxan-4-yl)amino]-2-methyl-4-oxobutyl]-3,4-dihydro-1H-isoquinolin-2-yl]oxycarbonylamino]ethyl]boronic acid

C33H41BN4O7 — CID 174136006

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-[[7-[3-cyano-4-[ethyl(oxan-4-yl)amino]-2-methyl-4-oxobutyl]-3,4-dihydro-1H-isoquinolin-2-yl]oxycarbonylamino]ethyl]boronic acid
SMILESCCN(C(=O)C(C#N)C(C)Cc1ccc2c(c1)CN(OC(=O)N[C@@H](Cc1coc3ccccc13)B(O)O)CC2)C1CCOCC1
InChIInChI=1S/C33H41BN4O7/c1-3-38(27-11-14-43-15-12-27)32(39)29(19-35)22(2)16-23-8-9-24-10-13-37(20-25(24)17-23)45-33(40)36-31(34(41)42)18-26-21-44-30-7-5-4-6-28(26)30/h4-9,17,21-22,27,29,31,41-42H,3,10-16,18,20H2,1-2H3,(H,36,40)/t22?,29?,31-/m0/s1
InChIKeyGSKGVSUBPAULNX-YGYAJISDSA-N
MW616.52 g/mol
LogP3.40
Rot. Bonds11

About [(1R)-2-(1-benzofuran-3-yl)-1-[[7-[3-cyano-4-[ethyl(oxan-4-yl)amino]-2-methyl-4-oxobutyl]-3,4-dihydro-1H-isoquinolin-2-yl]oxycarbonylamino]ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-[[7-[3-cyano-4-[ethyl(oxan-4-yl)amino]-2-methyl-4-oxobutyl]-3,4-dihydro-1H-isoquinolin-2-yl]oxycarbonylamino]ethyl]boronic acid (PubChem CID 174136006) has the molecular formula C33H41BN4O7 and a molecular weight of 616.52 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[[7-[3-cyano-4-[ethyl(oxan-4-yl)amino]-2-methyl-4-oxobutyl]-3,4-dihydro-1H-isoquinolin-2-yl]oxycarbonylamino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-[[7-[3-cyano-4-[ethyl(oxan-4-yl)amino]-2-methyl-4-oxobutyl]-3,4-dihydro-1H-isoquinolin-2-yl]oxycarbonylamino]ethyl]boronic acid
PubChem CID174136006
Molecular FormulaC33H41BN4O7
Molecular Weight616.52 g/mol
Exact Mass616.31
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-[[7-[3-cyano-4-[ethyl(oxan-4-yl)amino]-2-methyl-4-oxobutyl]-3,4-dihydro-1H-isoquinolin-2-yl]oxycarbonylamino]ethyl]boronic acid
SMILESCCN(C(=O)C(C#N)C(C)Cc1ccc2c(c1)CN(OC(=O)N[C@@H](Cc1coc3ccccc13)B(O)O)CC2)C1CCOCC1
InChIInChI=1S/C33H41BN4O7/c1-3-38(27-11-14-43-15-12-27)32(39)29(19-35)22(2)16-23-8-9-24-10-13-37(20-25(24)17-23)45-33(40)36-31(34(41)42)18-26-21-44-30-7-5-4-6-28(26)30/h4-9,17,21-22,27,29,31,41-42H,3,10-16,18,20H2,1-2H3,(H,36,40)/t22?,29?,31-/m0/s1
InChIKeyGSKGVSUBPAULNX-YGYAJISDSA-N
XLogP3.40
TPSA148.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.52
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R)-2-(1-benzofuran-3-yl)-1-[[7-[3-cyano-4-[ethyl(oxan-4-yl)amino]-2-methyl-4-oxobutyl]-3,4-dihydro-1H-isoquinolin-2-yl]oxycarbonylamino]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-[[7-[3-cyano-4-[ethyl(oxan-4-yl)amino]-2-methyl-4-oxobutyl]-3,4-dihydro-1H-isoquinolin-2-yl]oxycarbonylamino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[7-[3-cyano-4-[ethyl(oxan-4-yl)amino]-2-methyl-4-oxobutyl]-3,4-dihydro-1H-isoquinolin-2-yl]oxycarbonylamino]ethyl]boronic acid (CID 174136006) is [(1R)-2-(1-benzofuran-3-yl)-1-[[7-[3-cyano-4-[ethyl(oxan-4-yl)amino]-2-methyl-4-oxobutyl]-3,4-dihydro-1H-isoquinolin-2-yl]oxycarbonylamino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[[7-[3-cyano-4-[ethyl(oxan-4-yl)amino]-2-methyl-4-oxobutyl]-3,4-dihydro-1H-isoquinolin-2-yl]oxycarbonylamino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[[7-[3-cyano-4-[ethyl(oxan-4-yl)amino]-2-methyl-4-oxobutyl]-3,4-dihydro-1H-isoquinolin-2-yl]oxycarbonylamino]ethyl]boronic acid is CCN(C(=O)C(C#N)C(C)Cc1ccc2c(c1)CN(OC(=O)N[C@@H](Cc1coc3ccccc13)B(O)O)CC2)C1CCOCC1.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[[7-[3-cyano-4-[ethyl(oxan-4-yl)amino]-2-methyl-4-oxobutyl]-3,4-dihydro-1H-isoquinolin-2-yl]oxycarbonylamino]ethyl]boronic acid?
The InChIKey is GSKGVSUBPAULNX-YGYAJISDSA-N. The full InChI is InChI=1S/C33H41BN4O7/c1-3-38(27-11-14-43-15-12-27)32(39)29(19-35)22(2)16-23-8-9-24-10-13-37(20-25(24)17-23)45-33(40)36-31(34(41)42)18-26-21-44-30-7-5-4-6-28(26)30/h4-9,17,21-22,27,29,31,41-42H,3,10-16,18,20H2,1-2H3,(H,36,40)/t22?,29?,31-/m0/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[[7-[3-cyano-4-[ethyl(oxan-4-yl)amino]-2-methyl-4-oxobutyl]-3,4-dihydro-1H-isoquinolin-2-yl]oxycarbonylamino]ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-[[7-[3-cyano-4-[ethyl(oxan-4-yl)amino]-2-methyl-4-oxobutyl]-3,4-dihydro-1H-isoquinolin-2-yl]oxycarbonylamino]ethyl]boronic acid has a molecular weight of 616.52 g/mol, XLogP of 3.40, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1-benzofuran-3-yl)-1-[[7-[3-cyano-4-[ethyl(oxan-4-yl)amino]-2-methyl-4-oxobutyl]-3,4-dihydro-1H-isoquinolin-2-yl]oxycarbonylamino]ethyl]boronic acid is sourced from PubChem (CID 174136006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).