calcium;(3R,5R)-7-[2-(2,4-difluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride

C33H36CaF2N2O5 — CID 173224629

About calcium;(3R,5R)-7-[2-(2,4-difluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride

calcium;(3R,5R)-7-[2-(2,4-difluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride (PubChem CID 173224629) has the molecular formula C33H36CaF2N2O5 and a molecular weight of 618.73 g/mol. Its IUPAC name is calcium;(3R,5R)-7-[2-(2,4-difluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride.

Molecular Properties

• Compound Name: calcium;(3R,5R)-7-[2-(2,4-difluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride
• PubChem CID: 173224629
• Molecular Formula: C33H36CaF2N2O5
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.22
• IUPAC Name: calcium;(3R,5R)-7-[2-(2,4-difluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride
• SMILES: CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2F)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.[Ca+2].[H-].[H-]
• InChI: InChI=1S/C33H34F2N2O5.Ca.2H/c1-20(2)31-30(33(42)36-23-11-7-4-8-12-23)29(21-9-5-3-6-10-21)32(26-14-13-22(34)17-27(26)35)37(31)16-15-24(38)18-25(39)19-28(40)41;;;/h3-14,17,20,24-25,38-39H,15-16,18-19H2,1-2H3,(H,36,42)(H,40,41);;;/q;+2;2*-1/t24-,25-;;;/m1.../s1
• InChIKey: JSMPRCQMQDJIFC-ZDASDOCVSA-N
• XLogP: 6.30
• TPSA: 111.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of calcium;(3R,5R)-7-[2-(2,4-difluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride?

The IUPAC name of calcium;(3R,5R)-7-[2-(2,4-difluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride (CID 173224629) is calcium;(3R,5R)-7-[2-(2,4-difluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride.

What is the SMILES notation for calcium;(3R,5R)-7-[2-(2,4-difluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride?

The canonical SMILES for calcium;(3R,5R)-7-[2-(2,4-difluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2F)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.[Ca+2].[H-].[H-].

What is the InChIKey of calcium;(3R,5R)-7-[2-(2,4-difluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride?

The InChIKey is JSMPRCQMQDJIFC-ZDASDOCVSA-N. The full InChI is InChI=1S/C33H34F2N2O5.Ca.2H/c1-20(2)31-30(33(42)36-23-11-7-4-8-12-23)29(21-9-5-3-6-10-21)32(26-14-13-22(34)17-27(26)35)37(31)16-15-24(38)18-25(39)19-28(40)41;;;/h3-14,17,20,24-25,38-39H,15-16,18-19H2,1-2H3,(H,36,42)(H,40,41);;;/q;+2;2*-1/t24-,25-;;;/m1.../s1.

What are the key properties of calcium;(3R,5R)-7-[2-(2,4-difluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride?

calcium;(3R,5R)-7-[2-(2,4-difluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride has a molecular weight of 618.73 g/mol, XLogP of 6.30, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;(3R,5R)-7-[2-(2,4-difluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride is sourced from PubChem (CID 173224629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).