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

C35H39FN2O6 — CID 91008206

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

7-[5-[benzyl(methoxy)carbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 91008206) has the molecular formula C35H39FN2O6 and a molecular weight of 602.70 g/mol. Its IUPAC name is 7-[5-[benzyl(methoxy)carbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: 7-[5-[benzyl(methoxy)carbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 91008206
• Molecular Formula: C35H39FN2O6
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.28
• IUPAC Name: 7-[5-[benzyl(methoxy)carbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
• SMILES: CON(Cc1ccccc1)C(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)c(CCC(O)CC(O)CC(=O)O)n1C(C)C
• InChI: InChI=1S/C35H39FN2O6/c1-23(2)38-30(19-18-28(39)20-29(40)21-31(41)42)32(26-14-16-27(36)17-15-26)33(25-12-8-5-9-13-25)34(38)35(43)37(44-3)22-24-10-6-4-7-11-24/h4-17,23,28-29,39-40H,18-22H2,1-3H3,(H,41,42)
• InChIKey: NKOTZPLBNWDWGX-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 112.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-[5-[benzyl(methoxy)carbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid (CID 91008206) is 7-[5-[benzyl(methoxy)carbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid.

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

The canonical SMILES for 7-[5-[benzyl(methoxy)carbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid is CON(Cc1ccccc1)C(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)c(CCC(O)CC(O)CC(=O)O)n1C(C)C.

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

The InChIKey is NKOTZPLBNWDWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN2O6/c1-23(2)38-30(19-18-28(39)20-29(40)21-31(41)42)32(26-14-16-27(36)17-15-26)33(25-12-8-5-9-13-25)34(38)35(43)37(44-3)22-24-10-6-4-7-11-24/h4-17,23,28-29,39-40H,18-22H2,1-3H3,(H,41,42).

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

7-[5-[benzyl(methoxy)carbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 602.70 g/mol, XLogP of 6.27, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[benzyl(methoxy)carbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 91008206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).