(2S)-2-[(2,4-dimethyl-6-oxo-1-phenylpyridine-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C32H38N4O5 — CID 146462402

About (2S)-2-[(2,4-dimethyl-6-oxo-1-phenylpyridine-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

(2S)-2-[(2,4-dimethyl-6-oxo-1-phenylpyridine-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146462402) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is (2S)-2-[(2,4-dimethyl-6-oxo-1-phenylpyridine-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,4-dimethyl-6-oxo-1-phenylpyridine-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• PubChem CID: 146462402
• Molecular Formula: C32H38N4O5
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.28
• IUPAC Name: (2S)-2-[(2,4-dimethyl-6-oxo-1-phenylpyridine-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• SMILES: Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O
• InChI: InChI=1S/C32H38N4O5/c1-20-17-28(37)36(25-8-4-3-5-9-25)21(2)29(20)31(38)35-27(32(39)40)14-16-41-26-18-22(19-26)10-12-24-13-11-23-7-6-15-33-30(23)34-24/h3-5,8-9,11,13,17,22,26-27H,6-7,10,12,14-16,18-19H2,1-2H3,(H,33,34)(H,35,38)(H,39,40)/t22?,26?,27-/m0/s1
• InChIKey: UEGIDEHMJLCTST-DFTBRHRKSA-N
• XLogP: 4.21
• TPSA: 122.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dimethyl-6-oxo-1-phenylpyridine-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The IUPAC name of (2S)-2-[(2,4-dimethyl-6-oxo-1-phenylpyridine-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146462402) is (2S)-2-[(2,4-dimethyl-6-oxo-1-phenylpyridine-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

What is the SMILES notation for (2S)-2-[(2,4-dimethyl-6-oxo-1-phenylpyridine-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The canonical SMILES for (2S)-2-[(2,4-dimethyl-6-oxo-1-phenylpyridine-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O.

What is the InChIKey of (2S)-2-[(2,4-dimethyl-6-oxo-1-phenylpyridine-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The InChIKey is UEGIDEHMJLCTST-DFTBRHRKSA-N. The full InChI is InChI=1S/C32H38N4O5/c1-20-17-28(37)36(25-8-4-3-5-9-25)21(2)29(20)31(38)35-27(32(39)40)14-16-41-26-18-22(19-26)10-12-24-13-11-23-7-6-15-33-30(23)34-24/h3-5,8-9,11,13,17,22,26-27H,6-7,10,12,14-16,18-19H2,1-2H3,(H,33,34)(H,35,38)(H,39,40)/t22?,26?,27-/m0/s1.

What are the key properties of (2S)-2-[(2,4-dimethyl-6-oxo-1-phenylpyridine-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

(2S)-2-[(2,4-dimethyl-6-oxo-1-phenylpyridine-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 558.68 g/mol, XLogP of 4.21, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,4-dimethyl-6-oxo-1-phenylpyridine-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 146462402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).