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

C34H37FN2O4 — CID 122531815

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

(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-methoxyheptanoic acid (PubChem CID 122531815) has the molecular formula C34H37FN2O4 and a molecular weight of 556.68 g/mol. Its IUPAC name is (3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-methoxyheptanoic acid.

Molecular Properties

• Compound Name: (3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-methoxyheptanoic acid
• PubChem CID: 122531815
• Molecular Formula: C34H37FN2O4
• Molecular Weight: 556.68 g/mol
• Exact Mass: 556.27
• IUPAC Name: (3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-methoxyheptanoic acid
• SMILES: CO[C@H](CCCCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C)CC(=O)O
• InChI: InChI=1S/C34H37FN2O4/c1-23(2)32-31(34(40)36-27-14-8-5-9-15-27)30(24-12-6-4-7-13-24)33(25-17-19-26(35)20-18-25)37(32)21-11-10-16-28(41-3)22-29(38)39/h4-9,12-15,17-20,23,28H,10-11,16,21-22H2,1-3H3,(H,36,40)(H,38,39)/t28-/m1/s1
• InChIKey: KZJVHFKSWHAAMP-MUUNZHRXSA-N
• XLogP: 8.00
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-methoxyheptanoic acid (CID 122531815) is (3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-methoxyheptanoic acid.

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

The canonical SMILES for (3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-methoxyheptanoic acid is CO[C@H](CCCCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C)CC(=O)O.

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

The InChIKey is KZJVHFKSWHAAMP-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H37FN2O4/c1-23(2)32-31(34(40)36-27-14-8-5-9-15-27)30(24-12-6-4-7-13-24)33(25-17-19-26(35)20-18-25)37(32)21-11-10-16-28(41-3)22-29(38)39/h4-9,12-15,17-20,23,28H,10-11,16,21-22H2,1-3H3,(H,36,40)(H,38,39)/t28-/m1/s1.

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

(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-methoxyheptanoic acid has a molecular weight of 556.68 g/mol, XLogP of 8.00, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-methoxyheptanoic acid is sourced from PubChem (CID 122531815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).