N-[(2R)-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]pyridine-3-carboxamide

C25H34BN3O6 — CID 168920141

About N-[(2R)-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]pyridine-3-carboxamide

N-[(2R)-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]pyridine-3-carboxamide (PubChem CID 168920141) has the molecular formula C25H34BN3O6 and a molecular weight of 483.37 g/mol. Its IUPAC name is N-[(2R)-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]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-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]pyridine-3-carboxamide
• PubChem CID: 168920141
• Molecular Formula: C25H34BN3O6
• Molecular Weight: 483.37 g/mol
• Exact Mass: 483.25
• IUPAC Name: N-[(2R)-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]pyridine-3-carboxamide
• SMILES: COC[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](CCOc1ccccc1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C25H34BN3O6/c1-24(2)25(3,4)35-26(34-24)21(13-15-33-19-11-7-6-8-12-19)29-23(31)20(17-32-5)28-22(30)18-10-9-14-27-16-18/h6-12,14,16,20-21H,13,15,17H2,1-5H3,(H,28,30)(H,29,31)/t20-,21+/m1/s1
• InChIKey: QCMDLXQTMVXZJW-RTWAWAEBSA-N
• XLogP: 2.41
• TPSA: 108.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.37
LogP ≤ 5	2.41
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-[(2R)-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]pyridine-3-carboxamide?

The IUPAC name of N-[(2R)-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]pyridine-3-carboxamide (CID 168920141) is N-[(2R)-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]pyridine-3-carboxamide.

What is the SMILES notation for N-[(2R)-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]pyridine-3-carboxamide?

The canonical SMILES for N-[(2R)-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]pyridine-3-carboxamide is COC[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](CCOc1ccccc1)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of N-[(2R)-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]pyridine-3-carboxamide?

The InChIKey is QCMDLXQTMVXZJW-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H34BN3O6/c1-24(2)25(3,4)35-26(34-24)21(13-15-33-19-11-7-6-8-12-19)29-23(31)20(17-32-5)28-22(30)18-10-9-14-27-16-18/h6-12,14,16,20-21H,13,15,17H2,1-5H3,(H,28,30)(H,29,31)/t20-,21+/m1/s1.

What are the key properties of N-[(2R)-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]pyridine-3-carboxamide?

N-[(2R)-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]pyridine-3-carboxamide has a molecular weight of 483.37 g/mol, XLogP of 2.41, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-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]pyridine-3-carboxamide is sourced from PubChem (CID 168920141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).