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

C35H39FN2O7 — CID 22025524

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

7-[4-[(3,4-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 22025524) has the molecular formula C35H39FN2O7 and a molecular weight of 618.70 g/mol. Its IUPAC name is 7-[4-[(3,4-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: 7-[4-[(3,4-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 22025524
• Molecular Formula: C35H39FN2O7
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.27
• IUPAC Name: 7-[4-[(3,4-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• SMILES: COc1ccc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)n(CCC(O)CC(O)CC(=O)O)c2C(C)C)cc1OC
• InChI: InChI=1S/C35H39FN2O7/c1-21(2)33-32(35(43)37-25-14-15-28(44-3)29(18-25)45-4)31(22-8-6-5-7-9-22)34(23-10-12-24(36)13-11-23)38(33)17-16-26(39)19-27(40)20-30(41)42/h5-15,18,21,26-27,39-40H,16-17,19-20H2,1-4H3,(H,37,43)(H,41,42)
• InChIKey: NYDCHCPOKCFIPO-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 130.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[4-[(3,4-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 22025524) is 7-[4-[(3,4-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

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

The canonical SMILES for 7-[4-[(3,4-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is COc1ccc(NC(=O)c2c(-c3ccccc3)c(-c3ccc(F)cc3)n(CCC(O)CC(O)CC(=O)O)c2C(C)C)cc1OC.

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

The InChIKey is NYDCHCPOKCFIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN2O7/c1-21(2)33-32(35(43)37-25-14-15-28(44-3)29(18-25)45-4)31(22-8-6-5-7-9-22)34(23-10-12-24(36)13-11-23)38(33)17-16-26(39)19-27(40)20-30(41)42/h5-15,18,21,26-27,39-40H,16-17,19-20H2,1-4H3,(H,37,43)(H,41,42).

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

7-[4-[(3,4-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 618.70 g/mol, XLogP of 6.33, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(3,4-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 22025524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).