4-[[2-[[2-[5-chloro-2-(3-oxopyrrolidin-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid

C28H25ClN4O6 — CID 175395753

About 4-[[2-[[2-[5-chloro-2-(3-oxopyrrolidin-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid

4-[[2-[[2-[5-chloro-2-(3-oxopyrrolidin-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid (PubChem CID 175395753) has the molecular formula C28H25ClN4O6 and a molecular weight of 548.98 g/mol. Its IUPAC name is 4-[[2-[[2-[5-chloro-2-(3-oxopyrrolidin-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-[5-chloro-2-(3-oxopyrrolidin-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid
• PubChem CID: 175395753
• Molecular Formula: C28H25ClN4O6
• Molecular Weight: 548.98 g/mol
• Exact Mass: 548.15
• IUPAC Name: 4-[[2-[[2-[5-chloro-2-(3-oxopyrrolidin-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid
• SMILES: O=C1CCN(c2ccc(Cl)cc2NC(=O)C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(C(=O)O)cc2)C1
• InChI: InChI=1S/C28H25ClN4O6/c29-19-8-11-24(33-13-12-21(34)16-33)22(15-19)31-26(36)27(37)32-23(14-17-4-2-1-3-5-17)25(35)30-20-9-6-18(7-10-20)28(38)39/h1-11,15,23H,12-14,16H2,(H,30,35)(H,31,36)(H,32,37)(H,38,39)
• InChIKey: PKWYIJMTZLRKKK-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.98
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-[5-chloro-2-(3-oxopyrrolidin-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[[2-[5-chloro-2-(3-oxopyrrolidin-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid (CID 175395753) is 4-[[2-[[2-[5-chloro-2-(3-oxopyrrolidin-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[[2-[5-chloro-2-(3-oxopyrrolidin-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[[2-[5-chloro-2-(3-oxopyrrolidin-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid is O=C1CCN(c2ccc(Cl)cc2NC(=O)C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(C(=O)O)cc2)C1.

What is the InChIKey of 4-[[2-[[2-[5-chloro-2-(3-oxopyrrolidin-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid?

The InChIKey is PKWYIJMTZLRKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O6/c29-19-8-11-24(33-13-12-21(34)16-33)22(15-19)31-26(36)27(37)32-23(14-17-4-2-1-3-5-17)25(35)30-20-9-6-18(7-10-20)28(38)39/h1-11,15,23H,12-14,16H2,(H,30,35)(H,31,36)(H,32,37)(H,38,39).

What are the key properties of 4-[[2-[[2-[5-chloro-2-(3-oxopyrrolidin-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid?

4-[[2-[[2-[5-chloro-2-(3-oxopyrrolidin-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid has a molecular weight of 548.98 g/mol, XLogP of 3.12, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-[5-chloro-2-(3-oxopyrrolidin-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 175395753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).