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

C26H31N5O5 — CID 146462447

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

(2S)-2-[(3-cyano-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146462447) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is (2S)-2-[(3-cyano-6-methyl-2-oxo-1H-pyridine-4-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-[(3-cyano-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• PubChem CID: 146462447
• Molecular Formula: C26H31N5O5
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.23
• IUPAC Name: (2S)-2-[(3-cyano-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• SMILES: Cc1cc(C(=O)N[C@@H](CCOC2CC(CCc3ccc4c(n3)NCCC4)C2)C(=O)O)c(C#N)c(=O)[nH]1
• InChI: InChI=1S/C26H31N5O5/c1-15-11-20(21(14-27)25(33)29-15)24(32)31-22(26(34)35)8-10-36-19-12-16(13-19)4-6-18-7-5-17-3-2-9-28-23(17)30-18/h5,7,11,16,19,22H,2-4,6,8-10,12-13H2,1H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t16?,19?,22-/m0/s1
• InChIKey: WNKKSVGNVVGURS-NZBFNNPHSA-N
• XLogP: 2.31
• TPSA: 157.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-cyano-6-methyl-2-oxo-1H-pyridine-4-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-[(3-cyano-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146462447) is (2S)-2-[(3-cyano-6-methyl-2-oxo-1H-pyridine-4-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-[(3-cyano-6-methyl-2-oxo-1H-pyridine-4-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-[(3-cyano-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is Cc1cc(C(=O)N[C@@H](CCOC2CC(CCc3ccc4c(n3)NCCC4)C2)C(=O)O)c(C#N)c(=O)[nH]1.

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

The InChIKey is WNKKSVGNVVGURS-NZBFNNPHSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-15-11-20(21(14-27)25(33)29-15)24(32)31-22(26(34)35)8-10-36-19-12-16(13-19)4-6-18-7-5-17-3-2-9-28-23(17)30-18/h5,7,11,16,19,22H,2-4,6,8-10,12-13H2,1H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)/t16?,19?,22-/m0/s1.

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

(2S)-2-[(3-cyano-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 493.56 g/mol, XLogP of 2.31, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-cyano-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 146462447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).