N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyridine-2-carboxamide

C26H36BN3O5 — CID 174060567

About N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyridine-2-carboxamide

N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyridine-2-carboxamide (PubChem CID 174060567) has the molecular formula C26H36BN3O5 and a molecular weight of 481.40 g/mol. Its IUPAC name is N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyridine-2-carboxamide
• PubChem CID: 174060567
• Molecular Formula: C26H36BN3O5
• Molecular Weight: 481.40 g/mol
• Exact Mass: 481.27
• IUPAC Name: N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyridine-2-carboxamide
• SMILES: COCC(NC(=O)c1ccccn1)C(=O)N[C@@H](CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C26H36BN3O5/c1-25(2)26(3,4)35-27(34-25)22(16-11-14-19-12-7-6-8-13-19)30-24(32)21(18-33-5)29-23(31)20-15-9-10-17-28-20/h6-10,12-13,15,17,21-22H,11,14,16,18H2,1-5H3,(H,29,31)(H,30,32)/t21?,22-/m0/s1
• InChIKey: PXVVLFUSXDPDBA-KEKNWZKVSA-N
• XLogP: 2.97
• TPSA: 98.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.40
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyridine-2-carboxamide?

The IUPAC name of N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyridine-2-carboxamide (CID 174060567) is N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyridine-2-carboxamide is COCC(NC(=O)c1ccccn1)C(=O)N[C@@H](CCCc1ccccc1)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyridine-2-carboxamide?

The InChIKey is PXVVLFUSXDPDBA-KEKNWZKVSA-N. The full InChI is InChI=1S/C26H36BN3O5/c1-25(2)26(3,4)35-27(34-25)22(16-11-14-19-12-7-6-8-13-19)30-24(32)21(18-33-5)29-23(31)20-15-9-10-17-28-20/h6-10,12-13,15,17,21-22H,11,14,16,18H2,1-5H3,(H,29,31)(H,30,32)/t21?,22-/m0/s1.

What are the key properties of N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyridine-2-carboxamide?

N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyridine-2-carboxamide has a molecular weight of 481.40 g/mol, XLogP of 2.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 174060567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).