3-[[1-[(3-fluorophenyl)carbamoyl]-3-propylsulfonylimidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

C23H26FN5O8S — CID 23825472

About 3-[[1-[(3-fluorophenyl)carbamoyl]-3-propylsulfonylimidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

3-[[1-[(3-fluorophenyl)carbamoyl]-3-propylsulfonylimidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 23825472) has the molecular formula C23H26FN5O8S and a molecular weight of 551.55 g/mol. Its IUPAC name is 3-[[1-[(3-fluorophenyl)carbamoyl]-3-propylsulfonylimidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[(3-fluorophenyl)carbamoyl]-3-propylsulfonylimidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
• PubChem CID: 23825472
• Molecular Formula: C23H26FN5O8S
• Molecular Weight: 551.55 g/mol
• Exact Mass: 551.15
• IUPAC Name: 3-[[1-[(3-fluorophenyl)carbamoyl]-3-propylsulfonylimidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
• SMILES: CCCS(=O)(=O)N1CCN(C(=O)Nc2cccc(F)c2)C1C(=O)NC(CC(=O)O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H26FN5O8S/c1-2-11-38(36,37)28-10-9-27(23(33)25-17-7-4-6-16(24)13-17)22(28)21(32)26-19(14-20(30)31)15-5-3-8-18(12-15)29(34)35/h3-8,12-13,19,22H,2,9-11,14H2,1H3,(H,25,33)(H,26,32)(H,30,31)
• InChIKey: VICNBTMMENDPJR-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 179.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.55
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
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-fluorophenyl)carbamoyl]-3-propylsulfonylimidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The IUPAC name of 3-[[1-[(3-fluorophenyl)carbamoyl]-3-propylsulfonylimidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (CID 23825472) is 3-[[1-[(3-fluorophenyl)carbamoyl]-3-propylsulfonylimidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

What is the SMILES notation for 3-[[1-[(3-fluorophenyl)carbamoyl]-3-propylsulfonylimidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The canonical SMILES for 3-[[1-[(3-fluorophenyl)carbamoyl]-3-propylsulfonylimidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is CCCS(=O)(=O)N1CCN(C(=O)Nc2cccc(F)c2)C1C(=O)NC(CC(=O)O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-[[1-[(3-fluorophenyl)carbamoyl]-3-propylsulfonylimidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The InChIKey is VICNBTMMENDPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O8S/c1-2-11-38(36,37)28-10-9-27(23(33)25-17-7-4-6-16(24)13-17)22(28)21(32)26-19(14-20(30)31)15-5-3-8-18(12-15)29(34)35/h3-8,12-13,19,22H,2,9-11,14H2,1H3,(H,25,33)(H,26,32)(H,30,31).

What are the key properties of 3-[[1-[(3-fluorophenyl)carbamoyl]-3-propylsulfonylimidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

3-[[1-[(3-fluorophenyl)carbamoyl]-3-propylsulfonylimidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 551.55 g/mol, XLogP of 2.28, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(3-fluorophenyl)carbamoyl]-3-propylsulfonylimidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 23825472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).