N-[(2-chlorophenyl)methyl]-N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide

C25H26ClN3O4 — CID 66644916

About N-[(2-chlorophenyl)methyl]-N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide

N-[(2-chlorophenyl)methyl]-N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 66644916) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 66644916
• Molecular Formula: C25H26ClN3O4
• Molecular Weight: 467.95 g/mol
• Exact Mass: 467.16
• IUPAC Name: N-[(2-chlorophenyl)methyl]-N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
• SMILES: O=C1CCC(C(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)C(=O)NC2CC2)N1
• InChI: InChI=1S/C25H26ClN3O4/c26-19-9-5-4-8-17(19)15-29(25(33)20-12-13-22(30)28-20)21(14-16-6-2-1-3-7-16)23(31)24(32)27-18-10-11-18/h1-9,18,20-21H,10-15H2,(H,27,32)(H,28,30)
• InChIKey: HQGWPJWMTYOIGB-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.95
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 66644916) is N-[(2-chlorophenyl)methyl]-N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide is O=C1CCC(C(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)C(=O)NC2CC2)N1.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is HQGWPJWMTYOIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c26-19-9-5-4-8-17(19)15-29(25(33)20-12-13-22(30)28-20)21(14-16-6-2-1-3-7-16)23(31)24(32)27-18-10-11-18/h1-9,18,20-21H,10-15H2,(H,27,32)(H,28,30).

What are the key properties of N-[(2-chlorophenyl)methyl]-N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?

N-[(2-chlorophenyl)methyl]-N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 467.95 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 66644916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).