(3R)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C29H31N3O6 — CID 126160735

About (3R)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

(3R)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 126160735) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is (3R)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 126160735
• Molecular Formula: C29H31N3O6
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.22
• IUPAC Name: (3R)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: CCOc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccc(OC)cc4)CC3=O)cc2)cc1
• InChI: InChI=1S/C29H31N3O6/c1-3-37-25-12-6-22(7-13-25)31-27(33)19-38-26-14-8-23(9-15-26)32-18-21(16-28(32)34)29(35)30-17-20-4-10-24(36-2)11-5-20/h4-15,21H,3,16-19H2,1-2H3,(H,30,35)(H,31,33)/t21-/m1/s1
• InChIKey: AYGMFVDAQBTBAN-OAQYLSRUSA-N
• XLogP: 3.78
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 126160735) is (3R)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is CCOc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccc(OC)cc4)CC3=O)cc2)cc1.

What is the InChIKey of (3R)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is AYGMFVDAQBTBAN-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H31N3O6/c1-3-37-25-12-6-22(7-13-25)31-27(33)19-38-26-14-8-23(9-15-26)32-18-21(16-28(32)34)29(35)30-17-20-4-10-24(36-2)11-5-20/h4-15,21H,3,16-19H2,1-2H3,(H,30,35)(H,31,33)/t21-/m1/s1.

What are the key properties of (3R)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?

(3R)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 517.58 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126160735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).