[2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate

C31H27N3O6 — CID 124579900

About [2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 124579900) has the molecular formula C31H27N3O6 and a molecular weight of 537.57 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 124579900
• Molecular Formula: C31H27N3O6
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.19
• IUPAC Name: [2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate
• SMILES: CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4cccc5ccccc45)cc3)C2)cc1
• InChI: InChI=1S/C31H27N3O6/c1-20(35)32-23-9-11-24(12-10-23)33-29(36)19-39-31(38)22-17-30(37)34(18-22)25-13-15-26(16-14-25)40-28-8-4-6-21-5-2-3-7-27(21)28/h2-16,22H,17-19H2,1H3,(H,32,35)(H,33,36)/t22-/m0/s1
• InChIKey: FIACPXMEQZDQLO-QFIPXVFZSA-N
• XLogP: 5.13
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 124579900) is [2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate is CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4cccc5ccccc45)cc3)C2)cc1.

What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate?

The InChIKey is FIACPXMEQZDQLO-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H27N3O6/c1-20(35)32-23-9-11-24(12-10-23)33-29(36)19-39-31(38)22-17-30(37)34(18-22)25-13-15-26(16-14-25)40-28-8-4-6-21-5-2-3-7-27(21)28/h2-16,22H,17-19H2,1H3,(H,32,35)(H,33,36)/t22-/m0/s1.

What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate?

[2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 537.57 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-acetamidoanilino)-2-oxoethyl] (3S)-1-(4-naphthalen-1-yloxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124579900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).