(E)-7-[5-[[3-(dimethylcarbamoyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid

C36H37F2N3O6 — CID 143060111

About (E)-7-[5-[[3-(dimethylcarbamoyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid

(E)-7-[5-[[3-(dimethylcarbamoyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 143060111) has the molecular formula C36H37F2N3O6 and a molecular weight of 645.70 g/mol. Its IUPAC name is (E)-7-[5-[[3-(dimethylcarbamoyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

• Compound Name: (E)-7-[5-[[3-(dimethylcarbamoyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid
• PubChem CID: 143060111
• Molecular Formula: C36H37F2N3O6
• Molecular Weight: 645.70 g/mol
• Exact Mass: 645.27
• IUPAC Name: (E)-7-[5-[[3-(dimethylcarbamoyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid
• SMILES: CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1cccc(C(=O)N(C)C)c1
• InChI: InChI=1S/C36H37F2N3O6/c1-21(2)41-30(17-16-28(42)19-29(43)20-31(44)45)32(22-8-12-25(37)13-9-22)33(23-10-14-26(38)15-11-23)34(41)35(46)39-27-7-5-6-24(18-27)36(47)40(3)4/h5-18,21,28-29,42-43H,19-20H2,1-4H3,(H,39,46)(H,44,45)/b17-16+
• InChIKey: ISPDRLKVLFZWLX-WUKNDPDISA-N
• XLogP: 6.24
• TPSA: 132.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.70
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (E)-7-[5-[[3-(dimethylcarbamoyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid?

The IUPAC name of (E)-7-[5-[[3-(dimethylcarbamoyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid (CID 143060111) is (E)-7-[5-[[3-(dimethylcarbamoyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid.

What is the SMILES notation for (E)-7-[5-[[3-(dimethylcarbamoyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid?

The canonical SMILES for (E)-7-[5-[[3-(dimethylcarbamoyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)n1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1cccc(C(=O)N(C)C)c1.

What is the InChIKey of (E)-7-[5-[[3-(dimethylcarbamoyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid?

The InChIKey is ISPDRLKVLFZWLX-WUKNDPDISA-N. The full InChI is InChI=1S/C36H37F2N3O6/c1-21(2)41-30(17-16-28(42)19-29(43)20-31(44)45)32(22-8-12-25(37)13-9-22)33(23-10-14-26(38)15-11-23)34(41)35(46)39-27-7-5-6-24(18-27)36(47)40(3)4/h5-18,21,28-29,42-43H,19-20H2,1-4H3,(H,39,46)(H,44,45)/b17-16+.

What are the key properties of (E)-7-[5-[[3-(dimethylcarbamoyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid?

(E)-7-[5-[[3-(dimethylcarbamoyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 645.70 g/mol, XLogP of 6.24, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[5-[[3-(dimethylcarbamoyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 143060111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).