calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)

C44H54CaF2N6O8S2 — CID 87524084

About calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)

calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate) (PubChem CID 87524084) has the molecular formula C44H54CaF2N6O8S2 and a molecular weight of 937.16 g/mol. Its IUPAC name is calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate).

Molecular Properties

• Compound Name: calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)
• PubChem CID: 87524084
• Molecular Formula: C44H54CaF2N6O8S2
• Molecular Weight: 937.16 g/mol
• Exact Mass: 936.30
• IUPAC Name: calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)
• SMILES: CSN(C)c1nc(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)n1.CSN(C)c1nc(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)n1.[Ca+2]
• InChI: InChI=1S/2C22H28FN3O4S.Ca/c2*1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)31-4;/h2*5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;;+2/p-2/b2*10-9+;/t2*16-,17-;/m11./s1
• InChIKey: XTFIFAHSNLTOCJ-BGRFNVSISA-L
• XLogP: 4.39
• TPSA: 219.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.16
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)?

The IUPAC name of calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate) (CID 87524084) is calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate).

What is the SMILES notation for calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)?

The canonical SMILES for calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate) is CSN(C)c1nc(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)n1.CSN(C)c1nc(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)n1.[Ca+2].

What is the InChIKey of calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)?

The InChIKey is XTFIFAHSNLTOCJ-BGRFNVSISA-L. The full InChI is InChI=1S/2C22H28FN3O4S.Ca/c2*1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)31-4;/h2*5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;;+2/p-2/b2*10-9+;/t2*16-,17-;/m11./s1.

What are the key properties of calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)?

calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate) has a molecular weight of 937.16 g/mol, XLogP of 4.39, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate) is sourced from PubChem (CID 87524084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).