3-benzyl-4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid

C32H28ClFN4O4S — CID 67391879

About 3-benzyl-4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid

3-benzyl-4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid (PubChem CID 67391879) has the molecular formula C32H28ClFN4O4S and a molecular weight of 619.12 g/mol. Its IUPAC name is 3-benzyl-4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-benzyl-4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid
• PubChem CID: 67391879
• Molecular Formula: C32H28ClFN4O4S
• Molecular Weight: 619.12 g/mol
• Exact Mass: 618.15
• IUPAC Name: 3-benzyl-4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid
• SMILES: CN1C(=O)CCc2cc(-c3ccc(Cl)cc3-c3nc(N(C(=O)C(CC(=O)O)Cc4ccccc4)C4CC4)sc3F)cnc21
• InChI: InChI=1S/C32H28ClFN4O4S/c1-37-26(39)12-7-19-14-21(17-35-30(19)37)24-11-8-22(33)16-25(24)28-29(34)43-32(36-28)38(23-9-10-23)31(42)20(15-27(40)41)13-18-5-3-2-4-6-18/h2-6,8,11,14,16-17,20,23H,7,9-10,12-13,15H2,1H3,(H,40,41)
• InChIKey: QZDKWNYHPKZZAY-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 103.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.12
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid?

The IUPAC name of 3-benzyl-4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid (CID 67391879) is 3-benzyl-4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid.

What is the SMILES notation for 3-benzyl-4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid?

The canonical SMILES for 3-benzyl-4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid is CN1C(=O)CCc2cc(-c3ccc(Cl)cc3-c3nc(N(C(=O)C(CC(=O)O)Cc4ccccc4)C4CC4)sc3F)cnc21.

What is the InChIKey of 3-benzyl-4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid?

The InChIKey is QZDKWNYHPKZZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClFN4O4S/c1-37-26(39)12-7-19-14-21(17-35-30(19)37)24-11-8-22(33)16-25(24)28-29(34)43-32(36-28)38(23-9-10-23)31(42)20(15-27(40)41)13-18-5-3-2-4-6-18/h2-6,8,11,14,16-17,20,23H,7,9-10,12-13,15H2,1H3,(H,40,41).

What are the key properties of 3-benzyl-4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid?

3-benzyl-4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid has a molecular weight of 619.12 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-4-[[4-[5-chloro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67391879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).