3-[2-[(4-fluorophenyl)methylsulfanyl]-1-[2-[methyl(octyl)amino]-2-oxoethyl]-4-oxopyrimidin-5-yl]-3-(2-oxo-1H-pyrimidin-5-yl)propanoic acid

C29H36FN5O5S — CID 18540791

About 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-[2-[methyl(octyl)amino]-2-oxoethyl]-4-oxopyrimidin-5-yl]-3-(2-oxo-1H-pyrimidin-5-yl)propanoic acid

3-[2-[(4-fluorophenyl)methylsulfanyl]-1-[2-[methyl(octyl)amino]-2-oxoethyl]-4-oxopyrimidin-5-yl]-3-(2-oxo-1H-pyrimidin-5-yl)propanoic acid (PubChem CID 18540791) has the molecular formula C29H36FN5O5S and a molecular weight of 585.70 g/mol. Its IUPAC name is 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-[2-[methyl(octyl)amino]-2-oxoethyl]-4-oxopyrimidin-5-yl]-3-(2-oxo-1H-pyrimidin-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-[2-[methyl(octyl)amino]-2-oxoethyl]-4-oxopyrimidin-5-yl]-3-(2-oxo-1H-pyrimidin-5-yl)propanoic acid
• PubChem CID: 18540791
• Molecular Formula: C29H36FN5O5S
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.24
• IUPAC Name: 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-[2-[methyl(octyl)amino]-2-oxoethyl]-4-oxopyrimidin-5-yl]-3-(2-oxo-1H-pyrimidin-5-yl)propanoic acid
• SMILES: CCCCCCCCN(C)C(=O)Cn1cc(C(CC(=O)O)c2cnc(=O)[nH]c2)c(=O)nc1SCc1ccc(F)cc1
• InChI: InChI=1S/C29H36FN5O5S/c1-3-4-5-6-7-8-13-34(2)25(36)18-35-17-24(23(14-26(37)38)21-15-31-28(40)32-16-21)27(39)33-29(35)41-19-20-9-11-22(30)12-10-20/h9-12,15-17,23H,3-8,13-14,18-19H2,1-2H3,(H,37,38)(H,31,32,40)
• InChIKey: CBLPSDJSBCULEK-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 138.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-[2-[methyl(octyl)amino]-2-oxoethyl]-4-oxopyrimidin-5-yl]-3-(2-oxo-1H-pyrimidin-5-yl)propanoic acid?

The IUPAC name of 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-[2-[methyl(octyl)amino]-2-oxoethyl]-4-oxopyrimidin-5-yl]-3-(2-oxo-1H-pyrimidin-5-yl)propanoic acid (CID 18540791) is 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-[2-[methyl(octyl)amino]-2-oxoethyl]-4-oxopyrimidin-5-yl]-3-(2-oxo-1H-pyrimidin-5-yl)propanoic acid.

What is the SMILES notation for 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-[2-[methyl(octyl)amino]-2-oxoethyl]-4-oxopyrimidin-5-yl]-3-(2-oxo-1H-pyrimidin-5-yl)propanoic acid?

The canonical SMILES for 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-[2-[methyl(octyl)amino]-2-oxoethyl]-4-oxopyrimidin-5-yl]-3-(2-oxo-1H-pyrimidin-5-yl)propanoic acid is CCCCCCCCN(C)C(=O)Cn1cc(C(CC(=O)O)c2cnc(=O)[nH]c2)c(=O)nc1SCc1ccc(F)cc1.

What is the InChIKey of 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-[2-[methyl(octyl)amino]-2-oxoethyl]-4-oxopyrimidin-5-yl]-3-(2-oxo-1H-pyrimidin-5-yl)propanoic acid?

The InChIKey is CBLPSDJSBCULEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O5S/c1-3-4-5-6-7-8-13-34(2)25(36)18-35-17-24(23(14-26(37)38)21-15-31-28(40)32-16-21)27(39)33-29(35)41-19-20-9-11-22(30)12-10-20/h9-12,15-17,23H,3-8,13-14,18-19H2,1-2H3,(H,37,38)(H,31,32,40).

What are the key properties of 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-[2-[methyl(octyl)amino]-2-oxoethyl]-4-oxopyrimidin-5-yl]-3-(2-oxo-1H-pyrimidin-5-yl)propanoic acid?

3-[2-[(4-fluorophenyl)methylsulfanyl]-1-[2-[methyl(octyl)amino]-2-oxoethyl]-4-oxopyrimidin-5-yl]-3-(2-oxo-1H-pyrimidin-5-yl)propanoic acid has a molecular weight of 585.70 g/mol, XLogP of 4.18, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4-fluorophenyl)methylsulfanyl]-1-[2-[methyl(octyl)amino]-2-oxoethyl]-4-oxopyrimidin-5-yl]-3-(2-oxo-1H-pyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 18540791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).