sodium (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate

C34H33F2N2NaO5 — CID 159824944

About sodium (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate

sodium (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 159824944) has the molecular formula C34H33F2N2NaO5 and a molecular weight of 610.63 g/mol. Its IUPAC name is sodium (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

• Compound Name: sodium (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
• PubChem CID: 159824944
• Molecular Formula: C34H33F2N2NaO5
• Molecular Weight: 610.63 g/mol
• Exact Mass: 610.23
• IUPAC Name: sodium (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
• SMILES: CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)NCc1ccc(F)cc1.[Na+]
• InChI: InChI=1S/C34H34F2N2O5.Na/c1-21(2)38-29(17-16-27(39)18-28(40)19-30(41)42)31(24-10-14-26(36)15-11-24)32(23-6-4-3-5-7-23)33(38)34(43)37-20-22-8-12-25(35)13-9-22;/h3-17,21,27-28,39-40H,18-20H2,1-2H3,(H,37,43)(H,41,42);/q;+1/p-1/b17-16+;/t27-,28-;/m1./s1
• InChIKey: KFQMDHLJLHKTJY-RRUBTGJASA-M
• XLogP: 1.88
• TPSA: 114.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.63
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?

The IUPAC name of sodium (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate (CID 159824944) is sodium (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate.

What is the SMILES notation for sodium (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?

The canonical SMILES for sodium (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate is CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)NCc1ccc(F)cc1.[Na+].

What is the InChIKey of sodium (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?

The InChIKey is KFQMDHLJLHKTJY-RRUBTGJASA-M. The full InChI is InChI=1S/C34H34F2N2O5.Na/c1-21(2)38-29(17-16-27(39)18-28(40)19-30(41)42)31(24-10-14-26(36)15-11-24)32(23-6-4-3-5-7-23)33(38)34(43)37-20-22-8-12-25(35)13-9-22;/h3-17,21,27-28,39-40H,18-20H2,1-2H3,(H,37,43)(H,41,42);/q;+1/p-1/b17-16+;/t27-,28-;/m1./s1.

What are the key properties of sodium (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?

sodium (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 610.63 g/mol, XLogP of 1.88, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 159824944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).