[1-[1-[3-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid

C29H36BN3O6 — CID 175045474

About [1-[1-[3-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid

[1-[1-[3-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid (PubChem CID 175045474) has the molecular formula C29H36BN3O6 and a molecular weight of 533.43 g/mol. Its IUPAC name is [1-[1-[3-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid.

Molecular Properties

• Compound Name: [1-[1-[3-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid
• PubChem CID: 175045474
• Molecular Formula: C29H36BN3O6
• Molecular Weight: 533.43 g/mol
• Exact Mass: 533.27
• IUPAC Name: [1-[1-[3-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid
• SMILES: CCN(C(=O)C(C#N)=Cc1cccc(C(C)OC(=O)NC(Cc2ccc(C)cc2)B(O)O)c1)C1CCOCC1
• InChI: InChI=1S/C29H36BN3O6/c1-4-33(26-12-14-38-15-13-26)28(34)25(19-31)17-23-6-5-7-24(16-23)21(3)39-29(35)32-27(30(36)37)18-22-10-8-20(2)9-11-22/h5-11,16-17,21,26-27,36-37H,4,12-15,18H2,1-3H3,(H,32,35)
• InChIKey: QNVGXJVCUSKALO-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 132.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.43
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [1-[1-[3-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid?

The IUPAC name of [1-[1-[3-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid (CID 175045474) is [1-[1-[3-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid.

What is the SMILES notation for [1-[1-[3-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid?

The canonical SMILES for [1-[1-[3-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid is CCN(C(=O)C(C#N)=Cc1cccc(C(C)OC(=O)NC(Cc2ccc(C)cc2)B(O)O)c1)C1CCOCC1.

What is the InChIKey of [1-[1-[3-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid?

The InChIKey is QNVGXJVCUSKALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BN3O6/c1-4-33(26-12-14-38-15-13-26)28(34)25(19-31)17-23-6-5-7-24(16-23)21(3)39-29(35)32-27(30(36)37)18-22-10-8-20(2)9-11-22/h5-11,16-17,21,26-27,36-37H,4,12-15,18H2,1-3H3,(H,32,35).

What are the key properties of [1-[1-[3-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid?

[1-[1-[3-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid has a molecular weight of 533.43 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[3-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid is sourced from PubChem (CID 175045474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).