[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

C25H29N3O6 — CID 41110890

About [2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 41110890) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is [2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 41110890
• Molecular Formula: C25H29N3O6
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.21
• IUPAC Name: [2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• SMILES: COc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1
• InChI: InChI=1S/C25H29N3O6/c1-25(2,3)18-11-9-16(10-12-18)23(31)27-28-14-17(13-22(28)30)24(32)34-15-21(29)26-19-7-5-6-8-20(19)33-4/h5-12,17H,13-15H2,1-4H3,(H,26,29)(H,27,31)/t17-/m0/s1
• InChIKey: PHIMTXDSCVFDKU-KRWDZBQOSA-N
• XLogP: 2.67
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 41110890) is [2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is COc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C1.

What is the InChIKey of [2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The InChIKey is PHIMTXDSCVFDKU-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-25(2,3)18-11-9-16(10-12-18)23(31)27-28-14-17(13-22(28)30)24(32)34-15-21(29)26-19-7-5-6-8-20(19)33-4/h5-12,17H,13-15H2,1-4H3,(H,26,29)(H,27,31)/t17-/m0/s1.

What are the key properties of [2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 467.52 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-[(4-tert-butylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 41110890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).