3-[[5-[(E,3R,5S)-6-carboxy-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid

C34H33FN2O7 — CID 11296358

About 3-[[5-[(E,3R,5S)-6-carboxy-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid

3-[[5-[(E,3R,5S)-6-carboxy-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 11296358) has the molecular formula C34H33FN2O7 and a molecular weight of 600.64 g/mol. Its IUPAC name is 3-[[5-[(E,3R,5S)-6-carboxy-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[5-[(E,3R,5S)-6-carboxy-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid
• PubChem CID: 11296358
• Molecular Formula: C34H33FN2O7
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.23
• IUPAC Name: 3-[[5-[(E,3R,5S)-6-carboxy-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid
• SMILES: CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1cccc(C(=O)O)c1
• InChI: InChI=1S/C34H33FN2O7/c1-20(2)37-28(16-15-26(38)18-27(39)19-29(40)41)30(22-11-13-24(35)14-12-22)31(21-7-4-3-5-8-21)32(37)33(42)36-25-10-6-9-23(17-25)34(43)44/h3-17,20,26-27,38-39H,18-19H2,1-2H3,(H,36,42)(H,40,41)(H,43,44)/b16-15+/t26-,27-/m0/s1
• InChIKey: ISMZMNPQKRUNQZ-OFIGOYSMSA-N
• XLogP: 6.09
• TPSA: 149.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(E,3R,5S)-6-carboxy-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid?

The IUPAC name of 3-[[5-[(E,3R,5S)-6-carboxy-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid (CID 11296358) is 3-[[5-[(E,3R,5S)-6-carboxy-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid.

What is the SMILES notation for 3-[[5-[(E,3R,5S)-6-carboxy-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid?

The canonical SMILES for 3-[[5-[(E,3R,5S)-6-carboxy-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid is CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[5-[(E,3R,5S)-6-carboxy-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid?

The InChIKey is ISMZMNPQKRUNQZ-OFIGOYSMSA-N. The full InChI is InChI=1S/C34H33FN2O7/c1-20(2)37-28(16-15-26(38)18-27(39)19-29(40)41)30(22-11-13-24(35)14-12-22)31(21-7-4-3-5-8-21)32(37)33(42)36-25-10-6-9-23(17-25)34(43)44/h3-17,20,26-27,38-39H,18-19H2,1-2H3,(H,36,42)(H,40,41)(H,43,44)/b16-15+/t26-,27-/m0/s1.

What are the key properties of 3-[[5-[(E,3R,5S)-6-carboxy-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid?

3-[[5-[(E,3R,5S)-6-carboxy-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 600.64 g/mol, XLogP of 6.09, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(E,3R,5S)-6-carboxy-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 11296358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).