7-[2-(4-fluorophenyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

C34H39FN2O5 — CID 143578724

About 7-[2-(4-fluorophenyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

7-[2-(4-fluorophenyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 143578724) has the molecular formula C34H39FN2O5 and a molecular weight of 574.69 g/mol. Its IUPAC name is 7-[2-(4-fluorophenyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: 7-[2-(4-fluorophenyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 143578724
• Molecular Formula: C34H39FN2O5
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.28
• IUPAC Name: 7-[2-(4-fluorophenyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• SMILES: C=C/C=C\C(=C/C)c1c(C(=O)Nc2ccccc2)c(C(C)C)n(CCC(O)CC(O)CC(=O)O)c1-c1ccc(F)cc1
• InChI: InChI=1S/C34H39FN2O5/c1-5-7-11-23(6-2)30-31(34(42)36-26-12-9-8-10-13-26)32(22(3)4)37(33(30)24-14-16-25(35)17-15-24)19-18-27(38)20-28(39)21-29(40)41/h5-17,22,27-28,38-39H,1,18-21H2,2-4H3,(H,36,42)(H,40,41)/b11-7-,23-6+
• InChIKey: ZIVXXSVDTGHFLB-AHPKNENGSA-N
• XLogP: 6.79
• TPSA: 111.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluorophenyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The IUPAC name of 7-[2-(4-fluorophenyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 143578724) is 7-[2-(4-fluorophenyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

What is the SMILES notation for 7-[2-(4-fluorophenyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The canonical SMILES for 7-[2-(4-fluorophenyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is C=C/C=C\C(=C/C)c1c(C(=O)Nc2ccccc2)c(C(C)C)n(CCC(O)CC(O)CC(=O)O)c1-c1ccc(F)cc1.

What is the InChIKey of 7-[2-(4-fluorophenyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The InChIKey is ZIVXXSVDTGHFLB-AHPKNENGSA-N. The full InChI is InChI=1S/C34H39FN2O5/c1-5-7-11-23(6-2)30-31(34(42)36-26-12-9-8-10-13-26)32(22(3)4)37(33(30)24-14-16-25(35)17-15-24)19-18-27(38)20-28(39)21-29(40)41/h5-17,22,27-28,38-39H,1,18-21H2,2-4H3,(H,36,42)(H,40,41)/b11-7-,23-6+.

What are the key properties of 7-[2-(4-fluorophenyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

7-[2-(4-fluorophenyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 574.69 g/mol, XLogP of 6.79, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(4-fluorophenyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 143578724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).