calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxy-2-methoxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)

C68H72CaF2N4O14 — CID 11981495

About calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxy-2-methoxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)

calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxy-2-methoxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate) (PubChem CID 11981495) has the molecular formula C68H72CaF2N4O14 and a molecular weight of 1247.41 g/mol. Its IUPAC name is calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxy-2-methoxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate).

Molecular Properties

• Compound Name: calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxy-2-methoxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)
• PubChem CID: 11981495
• Molecular Formula: C68H72CaF2N4O14
• Molecular Weight: 1247.41 g/mol
• Exact Mass: 1246.46
• IUPAC Name: calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxy-2-methoxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)
• SMILES: COc1cc(O)ccc1NC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1C(C)C.COc1cc(O)ccc1NC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1C(C)C.[Ca+2]
• InChI: InChI=1S/2C34H37FN2O7.Ca/c2*1-20(2)32-31(34(43)36-27-14-13-24(38)18-28(27)44-3)30(21-7-5-4-6-8-21)33(22-9-11-23(35)12-10-22)37(32)16-15-25(39)17-26(40)19-29(41)42;/h2*4-14,18,20,25-26,38-40H,15-17,19H2,1-3H3,(H,36,43)(H,41,42);/q;;+2/p-2/t2*25-,26-;/m11./s1
• InChIKey: UIJVHHWOHPOCAW-CTNAVNBCSA-L
• XLogP: 9.01
• TPSA: 288.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1247.41
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxy-2-methoxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate) (CID 11981495) is calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxy-2-methoxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate).

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

The canonical SMILES for calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxy-2-methoxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate) is COc1cc(O)ccc1NC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1C(C)C.COc1cc(O)ccc1NC(=O)c1c(-c2ccccc2)c(-c2ccc(F)cc2)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c1C(C)C.[Ca+2].

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

The InChIKey is UIJVHHWOHPOCAW-CTNAVNBCSA-L. The full InChI is InChI=1S/2C34H37FN2O7.Ca/c2*1-20(2)32-31(34(43)36-27-14-13-24(38)18-28(27)44-3)30(21-7-5-4-6-8-21)33(22-9-11-23(35)12-10-22)37(32)16-15-25(39)17-26(40)19-29(41)42;/h2*4-14,18,20,25-26,38-40H,15-17,19H2,1-3H3,(H,36,43)(H,41,42);/q;;+2/p-2/t2*25-,26-;/m11./s1.

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

calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxy-2-methoxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate) has a molecular weight of 1247.41 g/mol, XLogP of 9.01, 26 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxy-2-methoxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate) is sourced from PubChem (CID 11981495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).