[(1R)-2-(1-benzofuran-3-yl)-1-[2-[3-[2-cyano-3-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid

C29H32BN3O7 — CID 164850560

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-[2-[3-[2-cyano-3-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid
SMILESC[C@@H]1COC[C@@H](C)N1C(=O)C(C#N)=Cc1cccc(CCOC(=O)N[C@@H](Cc2coc3ccccc23)B(O)O)c1
InChIInChI=1S/C29H32BN3O7/c1-19-16-38-17-20(2)33(19)28(34)23(15-31)13-22-7-5-6-21(12-22)10-11-39-29(35)32-27(30(36)37)14-24-18-40-26-9-4-3-8-25(24)26/h3-9,12-13,18-20,27,36-37H,10-11,14,16-17H2,1-2H3,(H,32,35)/t19-,20-,27+/m1/s1
InChIKeyWGBHUNZYOJRVMC-DVHCVUMVSA-N
MW545.40 g/mol
LogP2.87
Rot. Bonds9

About [(1R)-2-(1-benzofuran-3-yl)-1-[2-[3-[2-cyano-3-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-[2-[3-[2-cyano-3-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid (PubChem CID 164850560) has the molecular formula C29H32BN3O7 and a molecular weight of 545.40 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[2-[3-[2-cyano-3-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-[2-[3-[2-cyano-3-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid
PubChem CID164850560
Molecular FormulaC29H32BN3O7
Molecular Weight545.40 g/mol
Exact Mass545.23
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-[2-[3-[2-cyano-3-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid
SMILESC[C@@H]1COC[C@@H](C)N1C(=O)C(C#N)=Cc1cccc(CCOC(=O)N[C@@H](Cc2coc3ccccc23)B(O)O)c1
InChIInChI=1S/C29H32BN3O7/c1-19-16-38-17-20(2)33(19)28(34)23(15-31)13-22-7-5-6-21(12-22)10-11-39-29(35)32-27(30(36)37)14-24-18-40-26-9-4-3-8-25(24)26/h3-9,12-13,18-20,27,36-37H,10-11,14,16-17H2,1-2H3,(H,32,35)/t19-,20-,27+/m1/s1
InChIKeyWGBHUNZYOJRVMC-DVHCVUMVSA-N
XLogP2.87
TPSA145.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.40
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[2-[3-[2-cyano-3-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[2-[3-[2-cyano-3-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid (CID 164850560) is [(1R)-2-(1-benzofuran-3-yl)-1-[2-[3-[2-cyano-3-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[2-[3-[2-cyano-3-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[2-[3-[2-cyano-3-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid is C[C@@H]1COC[C@@H](C)N1C(=O)C(C#N)=Cc1cccc(CCOC(=O)N[C@@H](Cc2coc3ccccc23)B(O)O)c1.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[2-[3-[2-cyano-3-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid?
The InChIKey is WGBHUNZYOJRVMC-DVHCVUMVSA-N. The full InChI is InChI=1S/C29H32BN3O7/c1-19-16-38-17-20(2)33(19)28(34)23(15-31)13-22-7-5-6-21(12-22)10-11-39-29(35)32-27(30(36)37)14-24-18-40-26-9-4-3-8-25(24)26/h3-9,12-13,18-20,27,36-37H,10-11,14,16-17H2,1-2H3,(H,32,35)/t19-,20-,27+/m1/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[2-[3-[2-cyano-3-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-[2-[3-[2-cyano-3-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid has a molecular weight of 545.40 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1-benzofuran-3-yl)-1-[2-[3-[2-cyano-3-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]ethyl]boronic acid is sourced from PubChem (CID 164850560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).