calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride

C32H36CaFN3O5 — CID 173224802

About calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride

calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride (PubChem CID 173224802) has the molecular formula C32H36CaFN3O5 and a molecular weight of 601.73 g/mol. Its IUPAC name is calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride.

Molecular Properties

• Compound Name: calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride
• PubChem CID: 173224802
• Molecular Formula: C32H36CaFN3O5
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.23
• IUPAC Name: calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride
• SMILES: CC(C)c1c(C(=O)Nc2ccccn2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.[Ca+2].[H-].[H-]
• InChI: InChI=1S/C32H34FN3O5.Ca.2H/c1-20(2)30-29(32(41)35-26-10-6-7-16-34-26)28(21-8-4-3-5-9-21)31(22-11-13-23(33)14-12-22)36(30)17-15-24(37)18-25(38)19-27(39)40;;;/h3-14,16,20,24-25,37-38H,15,17-19H2,1-2H3,(H,39,40)(H,34,35,41);;;/q;+2;2*-1/t24-,25-;;;/m1.../s1
• InChIKey: GWNUOYAPAYGILR-ZDASDOCVSA-N
• XLogP: 5.55
• TPSA: 124.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride (CID 173224802) is calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride.

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

The canonical SMILES for calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride is CC(C)c1c(C(=O)Nc2ccccn2)c(-c2ccccc2)c(-c2ccc(F)cc2)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-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride?

The InChIKey is GWNUOYAPAYGILR-ZDASDOCVSA-N. The full InChI is InChI=1S/C32H34FN3O5.Ca.2H/c1-20(2)30-29(32(41)35-26-10-6-7-16-34-26)28(21-8-4-3-5-9-21)31(22-11-13-23(33)14-12-22)36(30)17-15-24(37)18-25(38)19-27(39)40;;;/h3-14,16,20,24-25,37-38H,15,17-19H2,1-2H3,(H,39,40)(H,34,35,41);;;/q;+2;2*-1/t24-,25-;;;/m1.../s1.

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

calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride has a molecular weight of 601.73 g/mol, XLogP of 5.55, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-(pyridin-2-ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride is sourced from PubChem (CID 173224802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).