2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propylamino]acetic acid

C33H33F5N4O5 — CID 44587401

About 2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propylamino]acetic acid

2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propylamino]acetic acid (PubChem CID 44587401) has the molecular formula C33H33F5N4O5 and a molecular weight of 660.64 g/mol. Its IUPAC name is 2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propylamino]acetic acid
• PubChem CID: 44587401
• Molecular Formula: C33H33F5N4O5
• Molecular Weight: 660.64 g/mol
• Exact Mass: 660.24
• IUPAC Name: 2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propylamino]acetic acid
• SMILES: CN[C@@H](Cn1c(=O)c(-c2cccc(OCCCNCC(=O)O)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
• InChI: InChI=1S/C33H33F5N4O5/c1-20-29(22-11-6-14-27(30(22)35)47-16-8-15-40-17-28(43)44)31(45)42(19-26(39-2)21-9-4-3-5-10-21)32(46)41(20)18-23-24(33(36,37)38)12-7-13-25(23)34/h3-7,9-14,26,39-40H,8,15-19H2,1-2H3,(H,43,44)/t26-/m0/s1
• InChIKey: OMNLHFZYIBOWOH-SANMLTNESA-N
• XLogP: 4.73
• TPSA: 114.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.64
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
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 2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propylamino]acetic acid?

The IUPAC name of 2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propylamino]acetic acid (CID 44587401) is 2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propylamino]acetic acid.

What is the SMILES notation for 2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propylamino]acetic acid?

The canonical SMILES for 2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propylamino]acetic acid is CN[C@@H](Cn1c(=O)c(-c2cccc(OCCCNCC(=O)O)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1.

What is the InChIKey of 2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propylamino]acetic acid?

The InChIKey is OMNLHFZYIBOWOH-SANMLTNESA-N. The full InChI is InChI=1S/C33H33F5N4O5/c1-20-29(22-11-6-14-27(30(22)35)47-16-8-15-40-17-28(43)44)31(45)42(19-26(39-2)21-9-4-3-5-10-21)32(46)41(20)18-23-24(33(36,37)38)12-7-13-25(23)34/h3-7,9-14,26,39-40H,8,15-19H2,1-2H3,(H,43,44)/t26-/m0/s1.

What are the key properties of 2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propylamino]acetic acid?

2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propylamino]acetic acid has a molecular weight of 660.64 g/mol, XLogP of 4.73, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[(2R)-2-(methylamino)-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]propylamino]acetic acid is sourced from PubChem (CID 44587401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).