2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide

C21H27N3O2 — CID 124818050

About 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide

2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide (PubChem CID 124818050) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
• PubChem CID: 124818050
• Molecular Formula: C21H27N3O2
• Molecular Weight: 353.47 g/mol
• Exact Mass: 353.21
• IUPAC Name: 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
• SMILES: CC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCC[C@H]1c1cccn1C
• InChI: InChI=1S/C21H27N3O2/c1-16(25)18(14-17-8-4-3-5-9-17)22-21(26)15-24-13-7-11-20(24)19-10-6-12-23(19)2/h3-6,8-10,12,18,20H,7,11,13-15H2,1-2H3,(H,22,26)/t18-,20+/m1/s1
• InChIKey: MRUQWLWBGRMFAJ-QUCCMNQESA-N
• XLogP: 2.48
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.47
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?

The IUPAC name of 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide (CID 124818050) is 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide.

What is the SMILES notation for 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?

The canonical SMILES for 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide is CC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCC[C@H]1c1cccn1C.

What is the InChIKey of 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?

The InChIKey is MRUQWLWBGRMFAJ-QUCCMNQESA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16(25)18(14-17-8-4-3-5-9-17)22-21(26)15-24-13-7-11-20(24)19-10-6-12-23(19)2/h3-6,8-10,12,18,20H,7,11,13-15H2,1-2H3,(H,22,26)/t18-,20+/m1/s1.

What are the key properties of 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?

2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide has a molecular weight of 353.47 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 124818050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).