4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid

C32H33F2N3O5 — CID 159812826

About 4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid

4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid (PubChem CID 159812826) has the molecular formula C32H33F2N3O5 and a molecular weight of 577.63 g/mol. Its IUPAC name is 4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
• PubChem CID: 159812826
• Molecular Formula: C32H33F2N3O5
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.24
• IUPAC Name: 4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
• SMILES: COc1cccc(-c2c(C)n(Cc3c(C)cccc3F)c(=O)n(C[C@@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
• InChI: InChI=1S/C32H33F2N3O5/c1-20-10-7-14-25(33)24(20)18-36-21(2)29(23-13-8-15-27(42-3)30(23)34)31(40)37(32(36)41)19-26(22-11-5-4-6-12-22)35-17-9-16-28(38)39/h4-8,10-15,26,35H,9,16-19H2,1-3H3,(H,38,39)/t26-/m1/s1
• InChIKey: DSULJAVTIQEPAU-AREMUKBSSA-N
• XLogP: 4.82
• TPSA: 102.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid?

The IUPAC name of 4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid (CID 159812826) is 4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid.

What is the SMILES notation for 4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid?

The canonical SMILES for 4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid is COc1cccc(-c2c(C)n(Cc3c(C)cccc3F)c(=O)n(C[C@@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F.

What is the InChIKey of 4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid?

The InChIKey is DSULJAVTIQEPAU-AREMUKBSSA-N. The full InChI is InChI=1S/C32H33F2N3O5/c1-20-10-7-14-25(33)24(20)18-36-21(2)29(23-13-8-15-27(42-3)30(23)34)31(40)37(32(36)41)19-26(22-11-5-4-6-12-22)35-17-9-16-28(38)39/h4-8,10-15,26,35H,9,16-19H2,1-3H3,(H,38,39)/t26-/m1/s1.

What are the key properties of 4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid?

4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid has a molecular weight of 577.63 g/mol, XLogP of 4.82, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid is sourced from PubChem (CID 159812826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).