(3R,5R)-7-[2-(4-fluorophenyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid

C28H34FN3O6 — CID 24812713

About (3R,5R)-7-[2-(4-fluorophenyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[2-(4-fluorophenyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 24812713) has the molecular formula C28H34FN3O6 and a molecular weight of 527.59 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: (3R,5R)-7-[2-(4-fluorophenyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 24812713
• Molecular Formula: C28H34FN3O6
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.24
• IUPAC Name: (3R,5R)-7-[2-(4-fluorophenyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
• SMILES: CC(C)c1c(C(=O)N[C@H](CO)c2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
• InChI: InChI=1S/C28H34FN3O6/c1-17(2)26-25(28(38)30-23(16-33)18-6-4-3-5-7-18)31-27(19-8-10-20(29)11-9-19)32(26)13-12-21(34)14-22(35)15-24(36)37/h3-11,17,21-23,33-35H,12-16H2,1-2H3,(H,30,38)(H,36,37)/t21-,22-,23-/m1/s1
• InChIKey: YBLASZBVZVCRFU-DNVJHFABSA-N
• XLogP: 3.25
• TPSA: 144.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?

The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid (CID 24812713) is (3R,5R)-7-[2-(4-fluorophenyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid.

What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?

The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)c1c(C(=O)N[C@H](CO)c2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.

What is the InChIKey of (3R,5R)-7-[2-(4-fluorophenyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?

The InChIKey is YBLASZBVZVCRFU-DNVJHFABSA-N. The full InChI is InChI=1S/C28H34FN3O6/c1-17(2)26-25(28(38)30-23(16-33)18-6-4-3-5-7-18)31-27(19-8-10-20(29)11-9-19)32(26)13-12-21(34)14-22(35)15-24(36)37/h3-11,17,21-23,33-35H,12-16H2,1-2H3,(H,30,38)(H,36,37)/t21-,22-,23-/m1/s1.

What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid?

(3R,5R)-7-[2-(4-fluorophenyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 527.59 g/mol, XLogP of 3.25, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[2-(4-fluorophenyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 24812713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).