3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

C25H26FN5O8 — CID 23933554

About 3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 23933554) has the molecular formula C25H26FN5O8 and a molecular weight of 543.51 g/mol. Its IUPAC name is 3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
• PubChem CID: 23933554
• Molecular Formula: C25H26FN5O8
• Molecular Weight: 543.51 g/mol
• Exact Mass: 543.18
• IUPAC Name: 3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
• SMILES: O=C(O)CC(NC(=O)C1N(C(=O)c2cccc(F)c2)CCN1C(=O)N1CCOCC1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H26FN5O8/c26-18-5-1-4-17(13-18)24(35)29-7-8-30(25(36)28-9-11-39-12-10-28)23(29)22(34)27-20(15-21(32)33)16-3-2-6-19(14-16)31(37)38/h1-6,13-14,20,23H,7-12,15H2,(H,27,34)(H,32,33)
• InChIKey: ONGKYYJZKVLTKG-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 162.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.51
LogP ≤ 5	1.60
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-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The IUPAC name of 3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (CID 23933554) is 3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

What is the SMILES notation for 3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The canonical SMILES for 3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is O=C(O)CC(NC(=O)C1N(C(=O)c2cccc(F)c2)CCN1C(=O)N1CCOCC1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The InChIKey is ONGKYYJZKVLTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O8/c26-18-5-1-4-17(13-18)24(35)29-7-8-30(25(36)28-9-11-39-12-10-28)23(29)22(34)27-20(15-21(32)33)16-3-2-6-19(14-16)31(37)38/h1-6,13-14,20,23H,7-12,15H2,(H,27,34)(H,32,33).

What are the key properties of 3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 543.51 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(3-fluorobenzoyl)-3-(morpholine-4-carbonyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 23933554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).