N-[3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-5-methylpyridine-3-carboxamide

C26H36BN3O6 — CID 174051478

About N-[3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-5-methylpyridine-3-carboxamide

N-[3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-5-methylpyridine-3-carboxamide (PubChem CID 174051478) has the molecular formula C26H36BN3O6 and a molecular weight of 497.40 g/mol. Its IUPAC name is N-[3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-5-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-5-methylpyridine-3-carboxamide
• PubChem CID: 174051478
• Molecular Formula: C26H36BN3O6
• Molecular Weight: 497.40 g/mol
• Exact Mass: 497.27
• IUPAC Name: N-[3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-5-methylpyridine-3-carboxamide
• SMILES: COCC(NC(=O)c1cncc(C)c1)C(=O)N[C@@H](CCOc1ccccc1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C26H36BN3O6/c1-18-14-19(16-28-15-18)23(31)29-21(17-33-6)24(32)30-22(12-13-34-20-10-8-7-9-11-20)27-35-25(2,3)26(4,5)36-27/h7-11,14-16,21-22H,12-13,17H2,1-6H3,(H,29,31)(H,30,32)/t21?,22-/m0/s1
• InChIKey: LZVLDUUGRSRJGR-KEKNWZKVSA-N
• XLogP: 2.72
• TPSA: 108.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.40
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-5-methylpyridine-3-carboxamide?

The IUPAC name of N-[3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-5-methylpyridine-3-carboxamide (CID 174051478) is N-[3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-5-methylpyridine-3-carboxamide.

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

The canonical SMILES for N-[3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-5-methylpyridine-3-carboxamide is COCC(NC(=O)c1cncc(C)c1)C(=O)N[C@@H](CCOc1ccccc1)B1OC(C)(C)C(C)(C)O1.

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

The InChIKey is LZVLDUUGRSRJGR-KEKNWZKVSA-N. The full InChI is InChI=1S/C26H36BN3O6/c1-18-14-19(16-28-15-18)23(31)29-21(17-33-6)24(32)30-22(12-13-34-20-10-8-7-9-11-20)27-35-25(2,3)26(4,5)36-27/h7-11,14-16,21-22H,12-13,17H2,1-6H3,(H,29,31)(H,30,32)/t21?,22-/m0/s1.

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

N-[3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-5-methylpyridine-3-carboxamide has a molecular weight of 497.40 g/mol, XLogP of 2.72, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methoxy-1-oxo-1-[[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]propan-2-yl]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 174051478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).