[2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C20H20N4O6 — CID 9346853

About [2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 9346853) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is [2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

• Compound Name: [2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
• PubChem CID: 9346853
• Molecular Formula: C20H20N4O6
• Molecular Weight: 412.40 g/mol
• Exact Mass: 412.14
• IUPAC Name: [2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
• SMILES: C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)COC(=O)c2cc[n+]([O-])cc2)C1=O
• InChI: InChI=1S/C20H20N4O6/c1-20(10-7-14-5-3-2-4-6-14)18(27)24(19(28)21-20)22-16(25)13-30-17(26)15-8-11-23(29)12-9-15/h2-6,8-9,11-12H,7,10,13H2,1H3,(H,21,28)(H,22,25)/t20-/m1/s1
• InChIKey: AFZWCUNJMWFKFF-HXUWFJFHSA-N
• XLogP: 0.45
• TPSA: 131.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.40
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?

The IUPAC name of [2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 9346853) is [2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

What is the SMILES notation for [2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?

The canonical SMILES for [2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)COC(=O)c2cc[n+]([O-])cc2)C1=O.

What is the InChIKey of [2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?

The InChIKey is AFZWCUNJMWFKFF-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-20(10-7-14-5-3-2-4-6-14)18(27)24(19(28)21-20)22-16(25)13-30-17(26)15-8-11-23(29)12-9-15/h2-6,8-9,11-12H,7,10,13H2,1H3,(H,21,28)(H,22,25)/t20-/m1/s1.

What are the key properties of [2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?

[2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 9346853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).