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

C33H33FN2O6 — CID 87481680

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

(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxy-2-oxoheptanoic acid (PubChem CID 87481680) has the molecular formula C33H33FN2O6 and a molecular weight of 572.63 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxy-2-oxoheptanoic acid.

Molecular Properties

• Compound Name: (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxy-2-oxoheptanoic acid
• PubChem CID: 87481680
• Molecular Formula: C33H33FN2O6
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.23
• IUPAC Name: (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxy-2-oxoheptanoic acid
• SMILES: CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)C(=O)C(=O)O
• InChI: InChI=1S/C33H33FN2O6/c1-20(2)29-28(32(40)35-24-11-7-4-8-12-24)27(21-9-5-3-6-10-21)30(22-13-15-23(34)16-14-22)36(29)18-17-25(37)19-26(38)31(39)33(41)42/h3-16,20,25-26,37-38H,17-19H2,1-2H3,(H,35,40)(H,41,42)/t25-,26-/m1/s1
• InChIKey: OHLKBOGNZLWYCD-CLJLJLNGSA-N
• XLogP: 5.49
• TPSA: 128.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxy-2-oxoheptanoic acid (CID 87481680) is (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxy-2-oxoheptanoic acid.

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

The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxy-2-oxoheptanoic acid is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)C(=O)C(=O)O.

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

The InChIKey is OHLKBOGNZLWYCD-CLJLJLNGSA-N. The full InChI is InChI=1S/C33H33FN2O6/c1-20(2)29-28(32(40)35-24-11-7-4-8-12-24)27(21-9-5-3-6-10-21)30(22-13-15-23(34)16-14-22)36(29)18-17-25(37)19-26(38)31(39)33(41)42/h3-16,20,25-26,37-38H,17-19H2,1-2H3,(H,35,40)(H,41,42)/t25-,26-/m1/s1.

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

(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxy-2-oxoheptanoic acid has a molecular weight of 572.63 g/mol, XLogP of 5.49, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxy-2-oxoheptanoic acid is sourced from PubChem (CID 87481680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).