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

C40H39F2N2NaO6 — CID 173213741

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

sodium;(3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[phenyl(phenylmethoxy)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride (PubChem CID 173213741) has the molecular formula C40H39F2N2NaO6 and a molecular weight of 704.75 g/mol. Its IUPAC name is sodium;(3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[phenyl(phenylmethoxy)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride.

Molecular Properties

• Compound Name: sodium;(3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[phenyl(phenylmethoxy)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
• PubChem CID: 173213741
• Molecular Formula: C40H39F2N2NaO6
• Molecular Weight: 704.75 g/mol
• Exact Mass: 704.27
• IUPAC Name: sodium;(3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[phenyl(phenylmethoxy)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
• SMILES: CC(C)n1c(C=C[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)N(OCc1ccccc1)c1ccccc1.[H-].[Na+]
• InChI: InChI=1S/C40H38F2N2O6.Na.H/c1-26(2)43-35(22-21-33(45)23-34(46)24-36(47)48)37(28-13-17-30(41)18-14-28)38(29-15-19-31(42)20-16-29)39(43)40(49)44(32-11-7-4-8-12-32)50-25-27-9-5-3-6-10-27;;/h3-22,26,33-34,45-46H,23-25H2,1-2H3,(H,47,48);;/q;+1;-1/t33-,34-;;/m1../s1
• InChIKey: SIUPRGPYTUOKGD-LRKCTVFQSA-N
• XLogP: 5.18
• TPSA: 112.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.75
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of sodium;(3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[phenyl(phenylmethoxy)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride (CID 173213741) is sodium;(3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[phenyl(phenylmethoxy)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride.

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

The canonical SMILES for sodium;(3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[phenyl(phenylmethoxy)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride is CC(C)n1c(C=C[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)N(OCc1ccccc1)c1ccccc1.[H-].[Na+].

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

The InChIKey is SIUPRGPYTUOKGD-LRKCTVFQSA-N. The full InChI is InChI=1S/C40H38F2N2O6.Na.H/c1-26(2)43-35(22-21-33(45)23-34(46)24-36(47)48)37(28-13-17-30(41)18-14-28)38(29-15-19-31(42)20-16-29)39(43)40(49)44(32-11-7-4-8-12-32)50-25-27-9-5-3-6-10-27;;/h3-22,26,33-34,45-46H,23-25H2,1-2H3,(H,47,48);;/q;+1;-1/t33-,34-;;/m1../s1.

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

sodium;(3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[phenyl(phenylmethoxy)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride has a molecular weight of 704.75 g/mol, XLogP of 5.18, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[phenyl(phenylmethoxy)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride is sourced from PubChem (CID 173213741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).