N-(2-hydroxyethyl)-4-[1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxo-2-pentan-3-ylpyrrolidine-3-carbonyl]benzamide

C28H29N3O6 — CID 91808203

About N-(2-hydroxyethyl)-4-[1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxo-2-pentan-3-ylpyrrolidine-3-carbonyl]benzamide

N-(2-hydroxyethyl)-4-[1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxo-2-pentan-3-ylpyrrolidine-3-carbonyl]benzamide (PubChem CID 91808203) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxo-2-pentan-3-ylpyrrolidine-3-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-4-[1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxo-2-pentan-3-ylpyrrolidine-3-carbonyl]benzamide
• PubChem CID: 91808203
• Molecular Formula: C28H29N3O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.21
• IUPAC Name: N-(2-hydroxyethyl)-4-[1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxo-2-pentan-3-ylpyrrolidine-3-carbonyl]benzamide
• SMILES: CCC(CC)C1C(C(=O)c2ccc(C(=O)NCCO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
• InChI: InChI=1S/C28H29N3O6/c1-3-17(4-2)24-23(25(33)19-5-7-20(8-6-19)27(35)29-14-15-32)26(34)28(36)31(24)21-11-9-18(10-12-21)22-13-16-37-30-22/h5-13,16-17,23-24,32H,3-4,14-15H2,1-2H3,(H,29,35)
• InChIKey: FRUGYWQPFGZXNP-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 129.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxo-2-pentan-3-ylpyrrolidine-3-carbonyl]benzamide?

The IUPAC name of N-(2-hydroxyethyl)-4-[1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxo-2-pentan-3-ylpyrrolidine-3-carbonyl]benzamide (CID 91808203) is N-(2-hydroxyethyl)-4-[1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxo-2-pentan-3-ylpyrrolidine-3-carbonyl]benzamide.

What is the SMILES notation for N-(2-hydroxyethyl)-4-[1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxo-2-pentan-3-ylpyrrolidine-3-carbonyl]benzamide?

The canonical SMILES for N-(2-hydroxyethyl)-4-[1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxo-2-pentan-3-ylpyrrolidine-3-carbonyl]benzamide is CCC(CC)C1C(C(=O)c2ccc(C(=O)NCCO)cc2)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1.

What is the InChIKey of N-(2-hydroxyethyl)-4-[1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxo-2-pentan-3-ylpyrrolidine-3-carbonyl]benzamide?

The InChIKey is FRUGYWQPFGZXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-3-17(4-2)24-23(25(33)19-5-7-20(8-6-19)27(35)29-14-15-32)26(34)28(36)31(24)21-11-9-18(10-12-21)22-13-16-37-30-22/h5-13,16-17,23-24,32H,3-4,14-15H2,1-2H3,(H,29,35).

What are the key properties of N-(2-hydroxyethyl)-4-[1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxo-2-pentan-3-ylpyrrolidine-3-carbonyl]benzamide?

N-(2-hydroxyethyl)-4-[1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxo-2-pentan-3-ylpyrrolidine-3-carbonyl]benzamide has a molecular weight of 503.56 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-4-[1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxo-2-pentan-3-ylpyrrolidine-3-carbonyl]benzamide is sourced from PubChem (CID 91808203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).