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

C34H37FN2O6 — CID 69083510

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

(3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxy-2-methylphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 69083510) has the molecular formula C34H37FN2O6 and a molecular weight of 588.68 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxy-2-methylphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: (3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxy-2-methylphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 69083510
• Molecular Formula: C34H37FN2O6
• Molecular Weight: 588.68 g/mol
• Exact Mass: 588.26
• IUPAC Name: (3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxy-2-methylphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• SMILES: Cc1cc(O)ccc1NC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c1C(C)C
• InChI: InChI=1S/C34H37FN2O6/c1-20(2)32-31(34(43)36-28-14-13-25(38)17-21(28)3)30(22-7-5-4-6-8-22)33(23-9-11-24(35)12-10-23)37(32)16-15-26(39)18-27(40)19-29(41)42/h4-14,17,20,26-27,38-40H,15-16,18-19H2,1-3H3,(H,36,43)(H,41,42)/t26-,27-/m1/s1
• InChIKey: RSIVYFHBPCWNJV-KAYWLYCHSA-N
• XLogP: 6.33
• TPSA: 132.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.68
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxy-2-methylphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 69083510) is (3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxy-2-methylphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

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

The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxy-2-methylphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is Cc1cc(O)ccc1NC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c1C(C)C.

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

The InChIKey is RSIVYFHBPCWNJV-KAYWLYCHSA-N. The full InChI is InChI=1S/C34H37FN2O6/c1-20(2)32-31(34(43)36-28-14-13-25(38)17-21(28)3)30(22-7-5-4-6-8-22)33(23-9-11-24(35)12-10-23)37(32)16-15-26(39)18-27(40)19-29(41)42/h4-14,17,20,26-27,38-40H,15-16,18-19H2,1-3H3,(H,36,43)(H,41,42)/t26-,27-/m1/s1.

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

(3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxy-2-methylphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 588.68 g/mol, XLogP of 6.33, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxy-2-methylphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 69083510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).