1-[2-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid

C33H36FN3O5 — CID 123758704

About 1-[2-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid

1-[2-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid (PubChem CID 123758704) has the molecular formula C33H36FN3O5 and a molecular weight of 573.67 g/mol. Its IUPAC name is 1-[2-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid
• PubChem CID: 123758704
• Molecular Formula: C33H36FN3O5
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.26
• IUPAC Name: 1-[2-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid
• SMILES: CCCC(C(=O)N1CC(C(=O)O)C1)N1C(=O)C(Cc2ccc(F)cc2)OC(c2ccc(N)cc2)C1c1ccc(C)cc1
• InChI: InChI=1S/C33H36FN3O5/c1-3-4-27(31(38)36-18-24(19-36)33(40)41)37-29(22-9-5-20(2)6-10-22)30(23-11-15-26(35)16-12-23)42-28(32(37)39)17-21-7-13-25(34)14-8-21/h5-16,24,27-30H,3-4,17-19,35H2,1-2H3,(H,40,41)
• InChIKey: FBUAFLVFWRCWEO-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 113.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[2-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid (CID 123758704) is 1-[2-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[2-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid is CCCC(C(=O)N1CC(C(=O)O)C1)N1C(=O)C(Cc2ccc(F)cc2)OC(c2ccc(N)cc2)C1c1ccc(C)cc1.

What is the InChIKey of 1-[2-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid?

The InChIKey is FBUAFLVFWRCWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O5/c1-3-4-27(31(38)36-18-24(19-36)33(40)41)37-29(22-9-5-20(2)6-10-22)30(23-11-15-26(35)16-12-23)42-28(32(37)39)17-21-7-13-25(34)14-8-21/h5-16,24,27-30H,3-4,17-19,35H2,1-2H3,(H,40,41).

What are the key properties of 1-[2-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid?

1-[2-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid has a molecular weight of 573.67 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(4-aminophenyl)-6-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 123758704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).