[1-[1-[3-cyano-5-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid

C29H33BN4O6 — CID 175045479

About [1-[1-[3-cyano-5-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid

[1-[1-[3-cyano-5-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid (PubChem CID 175045479) has the molecular formula C29H33BN4O6 and a molecular weight of 544.42 g/mol. Its IUPAC name is [1-[1-[3-cyano-5-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid.

Molecular Properties

• Compound Name: [1-[1-[3-cyano-5-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid
• PubChem CID: 175045479
• Molecular Formula: C29H33BN4O6
• Molecular Weight: 544.42 g/mol
• Exact Mass: 544.25
• IUPAC Name: [1-[1-[3-cyano-5-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid
• SMILES: CCN(C(=O)C(C#N)=Cc1cc(C#N)cc(C(C)OC(=O)NC(Cc2ccccc2)B(O)O)c1)C1CCOCC1
• InChI: InChI=1S/C29H33BN4O6/c1-3-34(26-9-11-39-12-10-26)28(35)25(19-32)15-22-13-23(18-31)16-24(14-22)20(2)40-29(36)33-27(30(37)38)17-21-7-5-4-6-8-21/h4-8,13-16,20,26-27,37-38H,3,9-12,17H2,1-2H3,(H,33,36)
• InChIKey: QPBTXIYGEQKWOW-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 155.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.42
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-cyano-5-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid?

The IUPAC name of [1-[1-[3-cyano-5-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid (CID 175045479) is [1-[1-[3-cyano-5-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid.

What is the SMILES notation for [1-[1-[3-cyano-5-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid?

The canonical SMILES for [1-[1-[3-cyano-5-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid is CCN(C(=O)C(C#N)=Cc1cc(C#N)cc(C(C)OC(=O)NC(Cc2ccccc2)B(O)O)c1)C1CCOCC1.

What is the InChIKey of [1-[1-[3-cyano-5-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid?

The InChIKey is QPBTXIYGEQKWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BN4O6/c1-3-34(26-9-11-39-12-10-26)28(35)25(19-32)15-22-13-23(18-31)16-24(14-22)20(2)40-29(36)33-27(30(37)38)17-21-7-5-4-6-8-21/h4-8,13-16,20,26-27,37-38H,3,9-12,17H2,1-2H3,(H,33,36).

What are the key properties of [1-[1-[3-cyano-5-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid?

[1-[1-[3-cyano-5-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid has a molecular weight of 544.42 g/mol, XLogP of 2.90, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[3-cyano-5-[2-cyano-3-[ethyl(oxan-4-yl)amino]-3-oxoprop-1-enyl]phenyl]ethoxycarbonylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 175045479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).