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

C31H30ClF2N3O5 — CID 25156943

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

4-[[(1R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid (PubChem CID 25156943) has the molecular formula C31H30ClF2N3O5 and a molecular weight of 598.05 g/mol. Its IUPAC name is 4-[[(1R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(1R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
• PubChem CID: 25156943
• Molecular Formula: C31H30ClF2N3O5
• Molecular Weight: 598.05 g/mol
• Exact Mass: 597.18
• IUPAC Name: 4-[[(1R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
• SMILES: COc1cccc(-c2c(C)n(Cc3c(F)cccc3Cl)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
• InChI: InChI=1S/C31H30ClF2N3O5/c1-19-28(21-11-6-14-26(42-2)29(21)34)30(40)37(31(41)36(19)17-22-23(32)12-7-13-24(22)33)18-25(20-9-4-3-5-10-20)35-16-8-15-27(38)39/h3-7,9-14,25,35H,8,15-18H2,1-2H3,(H,38,39)/t25-/m0/s1
• InChIKey: VPAUFXIBDRBNIX-VWLOTQADSA-N
• XLogP: 5.17
• TPSA: 102.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.05
LogP ≤ 5	5.17
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-[[(1R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid?

The IUPAC name of 4-[[(1R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid (CID 25156943) is 4-[[(1R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid.

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

The canonical SMILES for 4-[[(1R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid is COc1cccc(-c2c(C)n(Cc3c(F)cccc3Cl)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F.

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

The InChIKey is VPAUFXIBDRBNIX-VWLOTQADSA-N. The full InChI is InChI=1S/C31H30ClF2N3O5/c1-19-28(21-11-6-14-26(42-2)29(21)34)30(40)37(31(41)36(19)17-22-23(32)12-7-13-24(22)33)18-25(20-9-4-3-5-10-20)35-16-8-15-27(38)39/h3-7,9-14,25,35H,8,15-18H2,1-2H3,(H,38,39)/t25-/m0/s1.

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

4-[[(1R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid has a molecular weight of 598.05 g/mol, XLogP of 5.17, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid is sourced from PubChem (CID 25156943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).