N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide

C₃₁H₂₇N₃O₂ — CID 162396331

About N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide

N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide (PubChem CID 162396331) has the molecular formula C₃₁H₂₇N₃O₂ and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide.

Molecular Properties

• Compound Name: N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide
• PubChem CID: 162396331
• Molecular Formula: C₃₁H₂₇N₃O₂
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.21
• IUPAC Name: N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide
• SMILES: CC#CC(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C31H27N3O2/c1-3-11-29(35)34(28-19-17-26(18-20-28)25-14-8-5-9-15-25)30(27-16-10-21-32-22-27)31(36)33-23(2)24-12-6-4-7-13-24/h4-10,12-23,30H,1-2H3,(H,33,36)/t23-,30?/m0/s1
• InChIKey: DFVGZQDJMLDBKD-IHOKFDBFSA-N
• XLogP: 5.72
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide?

The IUPAC name of N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide (CID 162396331) is N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide.

What is the SMILES notation for N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide?

The canonical SMILES for N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide is CC#CC(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1.

What is the InChIKey of N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide?

The InChIKey is DFVGZQDJMLDBKD-IHOKFDBFSA-N. The full InChI is InChI=1S/C31H27N3O2/c1-3-11-29(35)34(28-19-17-26(18-20-28)25-14-8-5-9-15-25)30(27-16-10-21-32-22-27)31(36)33-23(2)24-12-6-4-7-13-24/h4-10,12-23,30H,1-2H3,(H,33,36)/t23-,30?/m0/s1.

What are the key properties of N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide?

N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide has a molecular weight of 473.58 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide is sourced from PubChem (CID 162396331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162396331 — identifiers, structure, computed properties (public domain)

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