sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate

C28H31FN3NaO6 — CID 54585103

About sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 54585103) has the molecular formula C28H31FN3NaO6 and a molecular weight of 547.56 g/mol. Its IUPAC name is sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

• Compound Name: sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
• PubChem CID: 54585103
• Molecular Formula: C28H31FN3NaO6
• Molecular Weight: 547.56 g/mol
• Exact Mass: 547.21
• IUPAC Name: sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
• SMILES: COc1ccccc1CNC(=O)c1nc(-c2ccc(F)cc2)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1C1CC1.[Na+]
• InChI: InChI=1S/C28H32FN3O6.Na/c1-38-23-5-3-2-4-19(23)16-30-28(37)25-26(17-6-7-17)32(13-12-21(33)14-22(34)15-24(35)36)27(31-25)18-8-10-20(29)11-9-18;/h2-5,8-11,17,21-22,33-34H,6-7,12-16H2,1H3,(H,30,37)(H,35,36);/q;+1/p-1/t21-,22-;/m1./s1
• InChIKey: QLVLSVATFMKSSI-HLUKFBSCSA-M
• XLogP: -0.85
• TPSA: 136.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.56
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate?

The IUPAC name of sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate (CID 54585103) is sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate.

What is the SMILES notation for sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate?

The canonical SMILES for sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate is COc1ccccc1CNC(=O)c1nc(-c2ccc(F)cc2)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1C1CC1.[Na+].

What is the InChIKey of sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate?

The InChIKey is QLVLSVATFMKSSI-HLUKFBSCSA-M. The full InChI is InChI=1S/C28H32FN3O6.Na/c1-38-23-5-3-2-4-19(23)16-30-28(37)25-26(17-6-7-17)32(13-12-21(33)14-22(34)15-24(35)36)27(31-25)18-8-10-20(29)11-9-18;/h2-5,8-11,17,21-22,33-34H,6-7,12-16H2,1H3,(H,30,37)(H,35,36);/q;+1/p-1/t21-,22-;/m1./s1.

What are the key properties of sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate?

sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 547.56 g/mol, XLogP of -0.85, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 54585103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).