disodium;7-[2-(4-fluorophenyl)-4-[(2-oxidophenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

C33H33FN2Na2O6 — CID 118797424

About disodium;7-[2-(4-fluorophenyl)-4-[(2-oxidophenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

disodium;7-[2-(4-fluorophenyl)-4-[(2-oxidophenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 118797424) has the molecular formula C33H33FN2Na2O6 and a molecular weight of 623.64 g/mol. Its IUPAC name is disodium;7-[2-(4-fluorophenyl)-4-[(2-oxidophenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

• Compound Name: disodium;7-[2-(4-fluorophenyl)-4-[(2-oxidophenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
• PubChem CID: 118797424
• Molecular Formula: C33H33FN2Na2O6
• Molecular Weight: 623.64 g/mol
• Exact Mass: 623.24
• IUPAC Name: disodium;7-[2-(4-fluorophenyl)-4-[(2-oxidophenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
• SMILES: [2H]c1c([2H])c([2H])c(-c2c(C(=O)Nc3ccccc3[O-])c(C(C)C)n(CCC(O)CC(O)CC(=O)[O-])c2-c2ccc(F)cc2)c([2H])c1[2H].[Na+].[Na+]
• InChI: InChI=1S/C33H35FN2O6.2Na/c1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41;;/h3-15,20,24-25,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41);;/q;2*+1/p-2/i3D,4D,5D,8D,9D
• InChIKey: KNVKONHBFPQVPI-SPMXZUAZSA-L
• XLogP: -1.94
• TPSA: 137.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.64
LogP ≤ 5	-1.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of disodium;7-[2-(4-fluorophenyl)-4-[(2-oxidophenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

The IUPAC name of disodium;7-[2-(4-fluorophenyl)-4-[(2-oxidophenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (CID 118797424) is disodium;7-[2-(4-fluorophenyl)-4-[(2-oxidophenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.

What is the SMILES notation for disodium;7-[2-(4-fluorophenyl)-4-[(2-oxidophenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

The canonical SMILES for disodium;7-[2-(4-fluorophenyl)-4-[(2-oxidophenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is [2H]c1c([2H])c([2H])c(-c2c(C(=O)Nc3ccccc3[O-])c(C(C)C)n(CCC(O)CC(O)CC(=O)[O-])c2-c2ccc(F)cc2)c([2H])c1[2H].[Na+].[Na+].

What is the InChIKey of disodium;7-[2-(4-fluorophenyl)-4-[(2-oxidophenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

The InChIKey is KNVKONHBFPQVPI-SPMXZUAZSA-L. The full InChI is InChI=1S/C33H35FN2O6.2Na/c1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41;;/h3-15,20,24-25,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41);;/q;2*+1/p-2/i3D,4D,5D,8D,9D;;.

What are the key properties of disodium;7-[2-(4-fluorophenyl)-4-[(2-oxidophenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

disodium;7-[2-(4-fluorophenyl)-4-[(2-oxidophenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 623.64 g/mol, XLogP of -1.94, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;7-[2-(4-fluorophenyl)-4-[(2-oxidophenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 118797424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).