3-[[1-(1,3-benzodioxole-5-carbonyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

C29H26N4O9 — CID 23877972

About 3-[[1-(1,3-benzodioxole-5-carbonyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

3-[[1-(1,3-benzodioxole-5-carbonyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 23877972) has the molecular formula C29H26N4O9 and a molecular weight of 574.55 g/mol. Its IUPAC name is 3-[[1-(1,3-benzodioxole-5-carbonyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-(1,3-benzodioxole-5-carbonyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
• PubChem CID: 23877972
• Molecular Formula: C29H26N4O9
• Molecular Weight: 574.55 g/mol
• Exact Mass: 574.17
• IUPAC Name: 3-[[1-(1,3-benzodioxole-5-carbonyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
• SMILES: Cc1cccc(C(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)C2C(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C29H26N4O9/c1-17-4-2-6-19(12-17)28(37)31-10-11-32(29(38)20-8-9-23-24(14-20)42-16-41-23)27(31)26(36)30-22(15-25(34)35)18-5-3-7-21(13-18)33(39)40/h2-9,12-14,22,27H,10-11,15-16H2,1H3,(H,30,36)(H,34,35)
• InChIKey: GTOGSKQHQRRYAR-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 168.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.55
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(1,3-benzodioxole-5-carbonyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The IUPAC name of 3-[[1-(1,3-benzodioxole-5-carbonyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (CID 23877972) is 3-[[1-(1,3-benzodioxole-5-carbonyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

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

The canonical SMILES for 3-[[1-(1,3-benzodioxole-5-carbonyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is Cc1cccc(C(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)C2C(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1.

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

The InChIKey is GTOGSKQHQRRYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O9/c1-17-4-2-6-19(12-17)28(37)31-10-11-32(29(38)20-8-9-23-24(14-20)42-16-41-23)27(31)26(36)30-22(15-25(34)35)18-5-3-7-21(13-18)33(39)40/h2-9,12-14,22,27H,10-11,15-16H2,1H3,(H,30,36)(H,34,35).

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

3-[[1-(1,3-benzodioxole-5-carbonyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 574.55 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(1,3-benzodioxole-5-carbonyl)-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 23877972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).