4-[2-[1-[2-[[4-(4-chlorophenyl)phenyl]methyl-methylamino]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-5-yl]ethoxy]-2,3-dihydroxy-4-oxobutanoic acid

C33H31ClFN3O8S — CID 87918543

About 4-[2-[1-[2-[[4-(4-chlorophenyl)phenyl]methyl-methylamino]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-5-yl]ethoxy]-2,3-dihydroxy-4-oxobutanoic acid

4-[2-[1-[2-[[4-(4-chlorophenyl)phenyl]methyl-methylamino]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-5-yl]ethoxy]-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 87918543) has the molecular formula C33H31ClFN3O8S and a molecular weight of 684.14 g/mol. Its IUPAC name is 4-[2-[1-[2-[[4-(4-chlorophenyl)phenyl]methyl-methylamino]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-5-yl]ethoxy]-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[1-[2-[[4-(4-chlorophenyl)phenyl]methyl-methylamino]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-5-yl]ethoxy]-2,3-dihydroxy-4-oxobutanoic acid
• PubChem CID: 87918543
• Molecular Formula: C33H31ClFN3O8S
• Molecular Weight: 684.14 g/mol
• Exact Mass: 683.15
• IUPAC Name: 4-[2-[1-[2-[[4-(4-chlorophenyl)phenyl]methyl-methylamino]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-5-yl]ethoxy]-2,3-dihydroxy-4-oxobutanoic acid
• SMILES: CN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(CCOC(=O)C(O)C(O)C(=O)O)c(=O)nc1SCc1ccc(F)cc1
• InChI: InChI=1S/C33H31ClFN3O8S/c1-37(16-20-2-6-22(7-3-20)23-8-10-25(34)11-9-23)27(39)18-38-17-24(14-15-46-32(45)29(41)28(40)31(43)44)30(42)36-33(38)47-19-21-4-12-26(35)13-5-21/h2-13,17,28-29,40-41H,14-16,18-19H2,1H3,(H,43,44)
• InChIKey: JEAFDFZLCXEINI-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 159.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.14
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[2-[[4-(4-chlorophenyl)phenyl]methyl-methylamino]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-5-yl]ethoxy]-2,3-dihydroxy-4-oxobutanoic acid?

The IUPAC name of 4-[2-[1-[2-[[4-(4-chlorophenyl)phenyl]methyl-methylamino]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-5-yl]ethoxy]-2,3-dihydroxy-4-oxobutanoic acid (CID 87918543) is 4-[2-[1-[2-[[4-(4-chlorophenyl)phenyl]methyl-methylamino]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-5-yl]ethoxy]-2,3-dihydroxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[1-[2-[[4-(4-chlorophenyl)phenyl]methyl-methylamino]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-5-yl]ethoxy]-2,3-dihydroxy-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[1-[2-[[4-(4-chlorophenyl)phenyl]methyl-methylamino]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-5-yl]ethoxy]-2,3-dihydroxy-4-oxobutanoic acid is CN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(CCOC(=O)C(O)C(O)C(=O)O)c(=O)nc1SCc1ccc(F)cc1.

What is the InChIKey of 4-[2-[1-[2-[[4-(4-chlorophenyl)phenyl]methyl-methylamino]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-5-yl]ethoxy]-2,3-dihydroxy-4-oxobutanoic acid?

The InChIKey is JEAFDFZLCXEINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClFN3O8S/c1-37(16-20-2-6-22(7-3-20)23-8-10-25(34)11-9-23)27(39)18-38-17-24(14-15-46-32(45)29(41)28(40)31(43)44)30(42)36-33(38)47-19-21-4-12-26(35)13-5-21/h2-13,17,28-29,40-41H,14-16,18-19H2,1H3,(H,43,44).

What are the key properties of 4-[2-[1-[2-[[4-(4-chlorophenyl)phenyl]methyl-methylamino]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-5-yl]ethoxy]-2,3-dihydroxy-4-oxobutanoic acid?

4-[2-[1-[2-[[4-(4-chlorophenyl)phenyl]methyl-methylamino]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-5-yl]ethoxy]-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 684.14 g/mol, XLogP of 3.55, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[2-[[4-(4-chlorophenyl)phenyl]methyl-methylamino]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-5-yl]ethoxy]-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 87918543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).