calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-(5-methylfuran-2-yl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)

C64H68CaF2N4O12 — CID 11788123

About calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-(5-methylfuran-2-yl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)

calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-(5-methylfuran-2-yl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate) (PubChem CID 11788123) has the molecular formula C64H68CaF2N4O12 and a molecular weight of 1163.34 g/mol. Its IUPAC name is calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-(5-methylfuran-2-yl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate).

Molecular Properties

• Compound Name: calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-(5-methylfuran-2-yl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)
• PubChem CID: 11788123
• Molecular Formula: C64H68CaF2N4O12
• Molecular Weight: 1163.34 g/mol
• Exact Mass: 1162.44
• IUPAC Name: calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-(5-methylfuran-2-yl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)
• SMILES: Cc1ccc(-c2c(C(=O)Nc3ccccc3)c(C(C)C)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)o1.Cc1ccc(-c2c(C(=O)Nc3ccccc3)c(C(C)C)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)o1.[Ca+2]
• InChI: InChI=1S/2C32H35FN2O6.Ca/c2*1-19(2)30-29(32(40)34-23-7-5-4-6-8-23)28(26-14-9-20(3)41-26)31(21-10-12-22(33)13-11-21)35(30)16-15-24(36)17-25(37)18-27(38)39;/h2*4-14,19,24-25,36-37H,15-18H2,1-3H3,(H,34,40)(H,38,39);/q;;+2/p-2/t2*24-,25-;/m11./s1
• InChIKey: VETRRPHNLBLOMI-LBSXWHBJSA-L
• XLogP: 9.38
• TPSA: 255.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1163.34
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-(5-methylfuran-2-yl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)?

The IUPAC name of calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-(5-methylfuran-2-yl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate) (CID 11788123) is calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-(5-methylfuran-2-yl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate).

What is the SMILES notation for calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-(5-methylfuran-2-yl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)?

The canonical SMILES for calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-(5-methylfuran-2-yl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate) is Cc1ccc(-c2c(C(=O)Nc3ccccc3)c(C(C)C)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)o1.Cc1ccc(-c2c(C(=O)Nc3ccccc3)c(C(C)C)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)o1.[Ca+2].

What is the InChIKey of calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-(5-methylfuran-2-yl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)?

The InChIKey is VETRRPHNLBLOMI-LBSXWHBJSA-L. The full InChI is InChI=1S/2C32H35FN2O6.Ca/c2*1-19(2)30-29(32(40)34-23-7-5-4-6-8-23)28(26-14-9-20(3)41-26)31(21-10-12-22(33)13-11-21)35(30)16-15-24(36)17-25(37)18-27(38)39;/h2*4-14,19,24-25,36-37H,15-18H2,1-3H3,(H,34,40)(H,38,39);/q;;+2/p-2/t2*24-,25-;/m11./s1.

What are the key properties of calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-(5-methylfuran-2-yl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)?

calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-(5-methylfuran-2-yl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate) has a molecular weight of 1163.34 g/mol, XLogP of 9.38, 24 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-(5-methylfuran-2-yl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate) is sourced from PubChem (CID 11788123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).