(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide

C23H24N2O6 — CID 40911259

About (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide

(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide (PubChem CID 40911259) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 40911259
• Molecular Formula: C23H24N2O6
• Molecular Weight: 424.45 g/mol
• Exact Mass: 424.16
• IUPAC Name: (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(CCNC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)c3ccccc32)cc1OC
• InChI: InChI=1S/C23H24N2O6/c1-29-18-9-7-14(13-19(18)30-2)11-12-24-21(27)17-8-10-20(26)25(17)22-15-5-3-4-6-16(15)23(28)31-22/h3-7,9,13,17,22H,8,10-12H2,1-2H3,(H,24,27)/t17-,22+/m0/s1
• InChIKey: ZZMNXGUTEAPNEO-HTAPYJJXSA-N
• XLogP: 2.22
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.45
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide (CID 40911259) is (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide is COc1ccc(CCNC(=O)[C@@H]2CCC(=O)N2[C@@H]2OC(=O)c3ccccc32)cc1OC.

What is the InChIKey of (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is ZZMNXGUTEAPNEO-HTAPYJJXSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-29-18-9-7-14(13-19(18)30-2)11-12-24-21(27)17-8-10-20(26)25(17)22-15-5-3-4-6-16(15)23(28)31-22/h3-7,9,13,17,22H,8,10-12H2,1-2H3,(H,24,27)/t17-,22+/m0/s1.

What are the key properties of (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide?

(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 424.45 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 40911259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).