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

C70H70CaF4N4O14 — CID 11983134

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

calcium bis((3R,5R)-7-[2-cyclopropyl-3-[(2,4-dimethoxyphenyl)carbamoyl]-4,5-bis(4-fluorophenyl)pyrrol-1-yl]-3,5-dihydroxyheptanoate) (PubChem CID 11983134) has the molecular formula C70H70CaF4N4O14 and a molecular weight of 1307.41 g/mol. Its IUPAC name is calcium bis((3R,5R)-7-[2-cyclopropyl-3-[(2,4-dimethoxyphenyl)carbamoyl]-4,5-bis(4-fluorophenyl)pyrrol-1-yl]-3,5-dihydroxyheptanoate).

Molecular Properties

• Compound Name: calcium bis((3R,5R)-7-[2-cyclopropyl-3-[(2,4-dimethoxyphenyl)carbamoyl]-4,5-bis(4-fluorophenyl)pyrrol-1-yl]-3,5-dihydroxyheptanoate)
• PubChem CID: 11983134
• Molecular Formula: C70H70CaF4N4O14
• Molecular Weight: 1307.41 g/mol
• Exact Mass: 1306.45
• IUPAC Name: calcium bis((3R,5R)-7-[2-cyclopropyl-3-[(2,4-dimethoxyphenyl)carbamoyl]-4,5-bis(4-fluorophenyl)pyrrol-1-yl]-3,5-dihydroxyheptanoate)
• SMILES: COc1ccc(NC(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C2CC2)c(OC)c1.COc1ccc(NC(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C2CC2)c(OC)c1.[Ca+2]
• InChI: InChI=1S/2C35H36F2N2O7.Ca/c2*1-45-27-13-14-28(29(19-27)46-2)38-35(44)32-31(20-5-9-23(36)10-6-20)33(22-7-11-24(37)12-8-22)39(34(32)21-3-4-21)16-15-25(40)17-26(41)18-30(42)43;/h2*5-14,19,21,25-26,40-41H,3-4,15-18H2,1-2H3,(H,38,44)(H,42,43);/q;;+2/p-2/t2*25-,26-;/m11./s1
• InChIKey: VGTUFMQPLUVVNF-CTNAVNBCSA-L
• XLogP: 9.40
• TPSA: 266.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1307.41
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of calcium bis((3R,5R)-7-[2-cyclopropyl-3-[(2,4-dimethoxyphenyl)carbamoyl]-4,5-bis(4-fluorophenyl)pyrrol-1-yl]-3,5-dihydroxyheptanoate) (CID 11983134) is calcium bis((3R,5R)-7-[2-cyclopropyl-3-[(2,4-dimethoxyphenyl)carbamoyl]-4,5-bis(4-fluorophenyl)pyrrol-1-yl]-3,5-dihydroxyheptanoate).

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

The canonical SMILES for calcium bis((3R,5R)-7-[2-cyclopropyl-3-[(2,4-dimethoxyphenyl)carbamoyl]-4,5-bis(4-fluorophenyl)pyrrol-1-yl]-3,5-dihydroxyheptanoate) is COc1ccc(NC(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C2CC2)c(OC)c1.COc1ccc(NC(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2C2CC2)c(OC)c1.[Ca+2].

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

The InChIKey is VGTUFMQPLUVVNF-CTNAVNBCSA-L. The full InChI is InChI=1S/2C35H36F2N2O7.Ca/c2*1-45-27-13-14-28(29(19-27)46-2)38-35(44)32-31(20-5-9-23(36)10-6-20)33(22-7-11-24(37)12-8-22)39(34(32)21-3-4-21)16-15-25(40)17-26(41)18-30(42)43;/h2*5-14,19,21,25-26,40-41H,3-4,15-18H2,1-2H3,(H,38,44)(H,42,43);/q;;+2/p-2/t2*25-,26-;/m11./s1.

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

calcium bis((3R,5R)-7-[2-cyclopropyl-3-[(2,4-dimethoxyphenyl)carbamoyl]-4,5-bis(4-fluorophenyl)pyrrol-1-yl]-3,5-dihydroxyheptanoate) has a molecular weight of 1307.41 g/mol, XLogP of 9.40, 28 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-[2-cyclopropyl-3-[(2,4-dimethoxyphenyl)carbamoyl]-4,5-bis(4-fluorophenyl)pyrrol-1-yl]-3,5-dihydroxyheptanoate) is sourced from PubChem (CID 11983134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).