sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[1-(4-methoxyphenyl)ethylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride

C36H39F2N2NaO6 — CID 173213804

About sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[1-(4-methoxyphenyl)ethylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride

sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[1-(4-methoxyphenyl)ethylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride (PubChem CID 173213804) has the molecular formula C36H39F2N2NaO6 and a molecular weight of 656.70 g/mol. Its IUPAC name is sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[1-(4-methoxyphenyl)ethylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride.

Molecular Properties

• Compound Name: sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[1-(4-methoxyphenyl)ethylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
• PubChem CID: 173213804
• Molecular Formula: C36H39F2N2NaO6
• Molecular Weight: 656.70 g/mol
• Exact Mass: 656.27
• IUPAC Name: sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[1-(4-methoxyphenyl)ethylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
• SMILES: COc1ccc(C(C)NC(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c(C=C[C@@H](O)C[C@H](O)CC(=O)O)n2C(C)C)cc1.[H-].[Na+]
• InChI: InChI=1S/C36H38F2N2O6.Na.H/c1-21(2)40-31(18-15-28(41)19-29(42)20-32(43)44)33(24-5-11-26(37)12-6-24)34(25-7-13-27(38)14-8-25)35(40)36(45)39-22(3)23-9-16-30(46-4)17-10-23;;/h5-18,21-22,28-29,41-42H,19-20H2,1-4H3,(H,39,45)(H,43,44);;/q;+1;-1/t22?,28-,29+;;/m1../s1
• InChIKey: UWAKYBJQGGGVFT-SXJJBAPSSA-N
• XLogP: 3.90
• TPSA: 121.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.70
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[1-(4-methoxyphenyl)ethylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride?

The IUPAC name of sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[1-(4-methoxyphenyl)ethylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride (CID 173213804) is sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[1-(4-methoxyphenyl)ethylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride.

What is the SMILES notation for sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[1-(4-methoxyphenyl)ethylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride?

The canonical SMILES for sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[1-(4-methoxyphenyl)ethylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride is COc1ccc(C(C)NC(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c(C=C[C@@H](O)C[C@H](O)CC(=O)O)n2C(C)C)cc1.[H-].[Na+].

What is the InChIKey of sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[1-(4-methoxyphenyl)ethylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride?

The InChIKey is UWAKYBJQGGGVFT-SXJJBAPSSA-N. The full InChI is InChI=1S/C36H38F2N2O6.Na.H/c1-21(2)40-31(18-15-28(41)19-29(42)20-32(43)44)33(24-5-11-26(37)12-6-24)34(25-7-13-27(38)14-8-25)35(40)36(45)39-22(3)23-9-16-30(46-4)17-10-23;;/h5-18,21-22,28-29,41-42H,19-20H2,1-4H3,(H,39,45)(H,43,44);;/q;+1;-1/t22?,28-,29+;;/m1../s1.

What are the key properties of sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[1-(4-methoxyphenyl)ethylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride?

sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[1-(4-methoxyphenyl)ethylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride has a molecular weight of 656.70 g/mol, XLogP of 3.90, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[1-(4-methoxyphenyl)ethylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride is sourced from PubChem (CID 173213804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).