3-[[1-(3,5-difluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

C26H22F2N4O7S — CID 23907888

About 3-[[1-(3,5-difluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

3-[[1-(3,5-difluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 23907888) has the molecular formula C26H22F2N4O7S and a molecular weight of 572.55 g/mol. Its IUPAC name is 3-[[1-(3,5-difluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-(3,5-difluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
• PubChem CID: 23907888
• Molecular Formula: C26H22F2N4O7S
• Molecular Weight: 572.55 g/mol
• Exact Mass: 572.12
• IUPAC Name: 3-[[1-(3,5-difluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
• SMILES: O=C(O)CC(NC(=O)C1N(C(=O)Cc2cccs2)CCN1C(=O)c1cc(F)cc(F)c1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H22F2N4O7S/c27-17-9-16(10-18(28)12-17)26(37)31-7-6-30(22(33)13-20-5-2-8-40-20)25(31)24(36)29-21(14-23(34)35)15-3-1-4-19(11-15)32(38)39/h1-5,8-12,21,25H,6-7,13-14H2,(H,29,36)(H,34,35)
• InChIKey: VRYFESHSPXZYAK-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 150.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.55
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,5-difluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The IUPAC name of 3-[[1-(3,5-difluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (CID 23907888) is 3-[[1-(3,5-difluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

What is the SMILES notation for 3-[[1-(3,5-difluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The canonical SMILES for 3-[[1-(3,5-difluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is O=C(O)CC(NC(=O)C1N(C(=O)Cc2cccs2)CCN1C(=O)c1cc(F)cc(F)c1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-[[1-(3,5-difluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The InChIKey is VRYFESHSPXZYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O7S/c27-17-9-16(10-18(28)12-17)26(37)31-7-6-30(22(33)13-20-5-2-8-40-20)25(31)24(36)29-21(14-23(34)35)15-3-1-4-19(11-15)32(38)39/h1-5,8-12,21,25H,6-7,13-14H2,(H,29,36)(H,34,35).

What are the key properties of 3-[[1-(3,5-difluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

3-[[1-(3,5-difluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 572.55 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(3,5-difluorobenzoyl)-3-(2-thiophen-2-ylacetyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 23907888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).