(3R,5R)-7-[(3R)-5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

C33H35FN2O6 — CID 95709833

About (3R,5R)-7-[(3R)-5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[(3R)-5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 95709833) has the molecular formula C33H35FN2O6 and a molecular weight of 574.65 g/mol. Its IUPAC name is (3R,5R)-7-[(3R)-5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: (3R,5R)-7-[(3R)-5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 95709833
• Molecular Formula: C33H35FN2O6
• Molecular Weight: 574.65 g/mol
• Exact Mass: 574.25
• IUPAC Name: (3R,5R)-7-[(3R)-5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• SMILES: CC(C)[C@@]1(C(=O)Nc2ccccc2)C(=O)N(CC[C@@H](O)C[C@@H](O)CC(=O)O)C(c2ccc(F)cc2)=C1c1ccccc1
• InChI: InChI=1S/C33H35FN2O6/c1-21(2)33(31(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)30(23-13-15-24(34)16-14-23)36(32(33)42)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-,33-/m1/s1
• InChIKey: IJPSBDFKAGUGAN-RNOPWOAKSA-N
• XLogP: 4.79
• TPSA: 127.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.65
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[(3R)-5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The IUPAC name of (3R,5R)-7-[(3R)-5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 95709833) is (3R,5R)-7-[(3R)-5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

What is the SMILES notation for (3R,5R)-7-[(3R)-5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The canonical SMILES for (3R,5R)-7-[(3R)-5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)[C@@]1(C(=O)Nc2ccccc2)C(=O)N(CC[C@@H](O)C[C@@H](O)CC(=O)O)C(c2ccc(F)cc2)=C1c1ccccc1.

What is the InChIKey of (3R,5R)-7-[(3R)-5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The InChIKey is IJPSBDFKAGUGAN-RNOPWOAKSA-N. The full InChI is InChI=1S/C33H35FN2O6/c1-21(2)33(31(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)30(23-13-15-24(34)16-14-23)36(32(33)42)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-,33-/m1/s1.

What are the key properties of (3R,5R)-7-[(3R)-5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

(3R,5R)-7-[(3R)-5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 574.65 g/mol, XLogP of 4.79, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[(3R)-5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 95709833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).