(3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-[(2-hydroxyphenyl)sulfamoyl]-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

C32H34F2N2O7S — CID 11578171

About (3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-[(2-hydroxyphenyl)sulfamoyl]-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-[(2-hydroxyphenyl)sulfamoyl]-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11578171) has the molecular formula C32H34F2N2O7S and a molecular weight of 628.69 g/mol. Its IUPAC name is (3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-[(2-hydroxyphenyl)sulfamoyl]-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: (3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-[(2-hydroxyphenyl)sulfamoyl]-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 11578171
• Molecular Formula: C32H34F2N2O7S
• Molecular Weight: 628.69 g/mol
• Exact Mass: 628.21
• IUPAC Name: (3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-[(2-hydroxyphenyl)sulfamoyl]-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• SMILES: CC(C)c1c(S(=O)(=O)Nc2ccccc2O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
• InChI: InChI=1S/C32H34F2N2O7S/c1-19(2)30-32(44(42,43)35-26-5-3-4-6-27(26)39)29(20-7-11-22(33)12-8-20)31(21-9-13-23(34)14-10-21)36(30)16-15-24(37)17-25(38)18-28(40)41/h3-14,19,24-25,35,37-39H,15-18H2,1-2H3,(H,40,41)/t24-,25-/m1/s1
• InChIKey: GZJKOCTWBFFTJJ-JWQCQUIFSA-N
• XLogP: 5.71
• TPSA: 149.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.69
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-[(2-hydroxyphenyl)sulfamoyl]-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The IUPAC name of (3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-[(2-hydroxyphenyl)sulfamoyl]-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 11578171) is (3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-[(2-hydroxyphenyl)sulfamoyl]-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

What is the SMILES notation for (3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-[(2-hydroxyphenyl)sulfamoyl]-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The canonical SMILES for (3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-[(2-hydroxyphenyl)sulfamoyl]-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)c1c(S(=O)(=O)Nc2ccccc2O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.

What is the InChIKey of (3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-[(2-hydroxyphenyl)sulfamoyl]-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The InChIKey is GZJKOCTWBFFTJJ-JWQCQUIFSA-N. The full InChI is InChI=1S/C32H34F2N2O7S/c1-19(2)30-32(44(42,43)35-26-5-3-4-6-27(26)39)29(20-7-11-22(33)12-8-20)31(21-9-13-23(34)14-10-21)36(30)16-15-24(37)17-25(38)18-28(40)41/h3-14,19,24-25,35,37-39H,15-18H2,1-2H3,(H,40,41)/t24-,25-/m1/s1.

What are the key properties of (3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-[(2-hydroxyphenyl)sulfamoyl]-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

(3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-[(2-hydroxyphenyl)sulfamoyl]-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 628.69 g/mol, XLogP of 5.71, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-[(2-hydroxyphenyl)sulfamoyl]-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11578171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).