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

C34H34FN3O5 — CID 10483411

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

(3R,5R)-7-[4-[(2-cyanophenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 10483411) has the molecular formula C34H34FN3O5 and a molecular weight of 583.66 g/mol. Its IUPAC name is (3R,5R)-7-[4-[(2-cyanophenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: (3R,5R)-7-[4-[(2-cyanophenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 10483411
• Molecular Formula: C34H34FN3O5
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.25
• IUPAC Name: (3R,5R)-7-[4-[(2-cyanophenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• SMILES: CC(C)c1c(C(=O)Nc2ccccc2C#N)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
• InChI: InChI=1S/C34H34FN3O5/c1-21(2)32-31(34(43)37-28-11-7-6-10-24(28)20-36)30(22-8-4-3-5-9-22)33(23-12-14-25(35)15-13-23)38(32)17-16-26(39)18-27(40)19-29(41)42/h3-15,21,26-27,39-40H,16-19H2,1-2H3,(H,37,43)(H,41,42)/t26-,27-/m1/s1
• InChIKey: JMZZQUXSOYSGJI-KAYWLYCHSA-N
• XLogP: 6.19
• TPSA: 135.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R,5R)-7-[4-[(2-cyanophenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 10483411) is (3R,5R)-7-[4-[(2-cyanophenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

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

The canonical SMILES for (3R,5R)-7-[4-[(2-cyanophenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)c1c(C(=O)Nc2ccccc2C#N)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.

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

The InChIKey is JMZZQUXSOYSGJI-KAYWLYCHSA-N. The full InChI is InChI=1S/C34H34FN3O5/c1-21(2)32-31(34(43)37-28-11-7-6-10-24(28)20-36)30(22-8-4-3-5-9-22)33(23-12-14-25(35)15-13-23)38(32)17-16-26(39)18-27(40)19-29(41)42/h3-15,21,26-27,39-40H,16-19H2,1-2H3,(H,37,43)(H,41,42)/t26-,27-/m1/s1.

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

(3R,5R)-7-[4-[(2-cyanophenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 583.66 g/mol, XLogP of 6.19, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[4-[(2-cyanophenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 10483411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).