(3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,3,5-trihydroxyheptanoic acid;dihydrate

C33H39FN2O8 — CID 140538435

About (3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,3,5-trihydroxyheptanoic acid;dihydrate

(3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,3,5-trihydroxyheptanoic acid;dihydrate (PubChem CID 140538435) has the molecular formula C33H39FN2O8 and a molecular weight of 610.68 g/mol. Its IUPAC name is (3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,3,5-trihydroxyheptanoic acid;dihydrate.

Molecular Properties

• Compound Name: (3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,3,5-trihydroxyheptanoic acid;dihydrate
• PubChem CID: 140538435
• Molecular Formula: C33H39FN2O8
• Molecular Weight: 610.68 g/mol
• Exact Mass: 610.27
• IUPAC Name: (3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,3,5-trihydroxyheptanoic acid;dihydrate
• SMILES: CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)C(O)C(=O)O.O.O
• InChI: InChI=1S/C33H35FN2O6.2H2O/c1-20(2)29-28(32(40)35-24-11-7-4-8-12-24)27(21-9-5-3-6-10-21)30(22-13-15-23(34)16-14-22)36(29)18-17-25(37)19-26(38)31(39)33(41)42;;/h3-16,20,25-26,31,37-39H,17-19H2,1-2H3,(H,35,40)(H,41,42);2*1H2/t25-,26-,31?;;/m0../s1
• InChIKey: ODIBZQVQNFPTDI-BETWHJBMSA-N
• XLogP: 3.63
• TPSA: 195.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.68
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,3,5-trihydroxyheptanoic acid;dihydrate?

The IUPAC name of (3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,3,5-trihydroxyheptanoic acid;dihydrate (CID 140538435) is (3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,3,5-trihydroxyheptanoic acid;dihydrate.

What is the SMILES notation for (3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,3,5-trihydroxyheptanoic acid;dihydrate?

The canonical SMILES for (3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,3,5-trihydroxyheptanoic acid;dihydrate is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)C(O)C(=O)O.O.O.

What is the InChIKey of (3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,3,5-trihydroxyheptanoic acid;dihydrate?

The InChIKey is ODIBZQVQNFPTDI-BETWHJBMSA-N. The full InChI is InChI=1S/C33H35FN2O6.2H2O/c1-20(2)29-28(32(40)35-24-11-7-4-8-12-24)27(21-9-5-3-6-10-21)30(22-13-15-23(34)16-14-22)36(29)18-17-25(37)19-26(38)31(39)33(41)42;;/h3-16,20,25-26,31,37-39H,17-19H2,1-2H3,(H,35,40)(H,41,42);2*1H2/t25-,26-,31?;;/m0../s1.

What are the key properties of (3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,3,5-trihydroxyheptanoic acid;dihydrate?

(3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,3,5-trihydroxyheptanoic acid;dihydrate has a molecular weight of 610.68 g/mol, XLogP of 3.63, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-2,3,5-trihydroxyheptanoic acid;dihydrate is sourced from PubChem (CID 140538435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).