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

C58H68CaF2N4O14 — CID 10034191

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

calcium bis((3R,5R)-7-[3-[(3,5-dimethoxyphenyl)carbamoyl]-5-(4-fluorophenyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate) (PubChem CID 10034191) has the molecular formula C58H68CaF2N4O14 and a molecular weight of 1123.27 g/mol. Its IUPAC name is calcium bis((3R,5R)-7-[3-[(3,5-dimethoxyphenyl)carbamoyl]-5-(4-fluorophenyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate).

Molecular Properties

• Compound Name: calcium bis((3R,5R)-7-[3-[(3,5-dimethoxyphenyl)carbamoyl]-5-(4-fluorophenyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)
• PubChem CID: 10034191
• Molecular Formula: C58H68CaF2N4O14
• Molecular Weight: 1123.27 g/mol
• Exact Mass: 1122.43
• IUPAC Name: calcium bis((3R,5R)-7-[3-[(3,5-dimethoxyphenyl)carbamoyl]-5-(4-fluorophenyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)
• SMILES: COc1cc(NC(=O)c2cc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc(OC)c1.COc1cc(NC(=O)c2cc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc(OC)c1.[Ca+2]
• InChI: InChI=1S/2C29H35FN2O7.Ca/c2*1-17(2)28-25(29(37)31-20-11-23(38-3)15-24(12-20)39-4)16-26(18-5-7-19(30)8-6-18)32(28)10-9-21(33)13-22(34)14-27(35)36;/h2*5-8,11-12,15-17,21-22,33-34H,9-10,13-14H2,1-4H3,(H,31,37)(H,35,36);/q;;+2/p-2/t2*21-,22-;/m11./s1
• InChIKey: KJUVQNXTQOKDHW-UZHABGPQSA-L
• XLogP: 6.28
• TPSA: 266.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1123.27
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of calcium bis((3R,5R)-7-[3-[(3,5-dimethoxyphenyl)carbamoyl]-5-(4-fluorophenyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate) (CID 10034191) is calcium bis((3R,5R)-7-[3-[(3,5-dimethoxyphenyl)carbamoyl]-5-(4-fluorophenyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate).

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

The canonical SMILES for calcium bis((3R,5R)-7-[3-[(3,5-dimethoxyphenyl)carbamoyl]-5-(4-fluorophenyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate) is COc1cc(NC(=O)c2cc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc(OC)c1.COc1cc(NC(=O)c2cc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C(C)C)cc(OC)c1.[Ca+2].

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

The InChIKey is KJUVQNXTQOKDHW-UZHABGPQSA-L. The full InChI is InChI=1S/2C29H35FN2O7.Ca/c2*1-17(2)28-25(29(37)31-20-11-23(38-3)15-24(12-20)39-4)16-26(18-5-7-19(30)8-6-18)32(28)10-9-21(33)13-22(34)14-27(35)36;/h2*5-8,11-12,15-17,21-22,33-34H,9-10,13-14H2,1-4H3,(H,31,37)(H,35,36);/q;;+2/p-2/t2*21-,22-;/m11./s1.

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

calcium bis((3R,5R)-7-[3-[(3,5-dimethoxyphenyl)carbamoyl]-5-(4-fluorophenyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate) has a molecular weight of 1123.27 g/mol, XLogP of 6.28, 26 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for calcium bis((3R,5R)-7-[3-[(3,5-dimethoxyphenyl)carbamoyl]-5-(4-fluorophenyl)-2-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate) is sourced from PubChem (CID 10034191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).