[4-[3-[(4-nitrobenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

C27H23N3O7 — CID 23944531

About [4-[3-[(4-nitrobenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

[4-[3-[(4-nitrobenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (PubChem CID 23944531) has the molecular formula C27H23N3O7 and a molecular weight of 501.50 g/mol. Its IUPAC name is [4-[3-[(4-nitrobenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[3-[(4-nitrobenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
• PubChem CID: 23944531
• Molecular Formula: C27H23N3O7
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.15
• IUPAC Name: [4-[3-[(4-nitrobenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1
• InChI: InChI=1S/C27H23N3O7/c1-18(31)37-23-13-11-21(12-14-23)29-25(32)17-24(27(29)34)28(16-15-19-5-3-2-4-6-19)26(33)20-7-9-22(10-8-20)30(35)36/h2-14,24H,15-17H2,1H3
• InChIKey: SCOXWOZJBFUCFD-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 127.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.50
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4-nitrobenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?

The IUPAC name of [4-[3-[(4-nitrobenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (CID 23944531) is [4-[3-[(4-nitrobenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.

What is the SMILES notation for [4-[3-[(4-nitrobenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?

The canonical SMILES for [4-[3-[(4-nitrobenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1.

What is the InChIKey of [4-[3-[(4-nitrobenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?

The InChIKey is SCOXWOZJBFUCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O7/c1-18(31)37-23-13-11-21(12-14-23)29-25(32)17-24(27(29)34)28(16-15-19-5-3-2-4-6-19)26(33)20-7-9-22(10-8-20)30(35)36/h2-14,24H,15-17H2,1H3.

What are the key properties of [4-[3-[(4-nitrobenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?

[4-[3-[(4-nitrobenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate has a molecular weight of 501.50 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[(4-nitrobenzoyl)-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is sourced from PubChem (CID 23944531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).