7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-3,5-dihydroxyheptanoic acid

C33H38FN2O5+ — CID 90920263

About 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-3,5-dihydroxyheptanoic acid

7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 90920263) has the molecular formula C33H38FN2O5+ and a molecular weight of 561.67 g/mol. Its IUPAC name is 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 90920263
• Molecular Formula: C33H38FN2O5+
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.28
• IUPAC Name: 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-3,5-dihydroxyheptanoic acid
• SMILES: CC(C)C1=[N+](CCC(O)CC(O)CC(=O)O)C(c2ccc(F)cc2)C(c2ccccc2)C1C(=O)Nc1ccccc1
• InChI: InChI=1S/C33H37FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,29-30,32,37-38H,17-20H2,1-2H3,(H-,35,39,40,41)/p+1
• InChIKey: FWMKPALWZJXABW-UHFFFAOYSA-O
• XLogP: 5.01
• TPSA: 109.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-3,5-dihydroxyheptanoic acid?

The IUPAC name of 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-3,5-dihydroxyheptanoic acid (CID 90920263) is 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-3,5-dihydroxyheptanoic acid.

What is the SMILES notation for 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-3,5-dihydroxyheptanoic acid?

The canonical SMILES for 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)C1=[N+](CCC(O)CC(O)CC(=O)O)C(c2ccc(F)cc2)C(c2ccccc2)C1C(=O)Nc1ccccc1.

What is the InChIKey of 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-3,5-dihydroxyheptanoic acid?

The InChIKey is FWMKPALWZJXABW-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H37FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,29-30,32,37-38H,17-20H2,1-2H3,(H-,35,39,40,41)/p+1.

What are the key properties of 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-3,5-dihydroxyheptanoic acid?

7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 561.67 g/mol, XLogP of 5.01, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 90920263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).