ethyl (E,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate

C40H48FN3O6SSi — CID 24796204

About ethyl (E,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate

ethyl (E,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate (PubChem CID 24796204) has the molecular formula C40H48FN3O6SSi and a molecular weight of 745.99 g/mol. Its IUPAC name is ethyl (E,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate.

Molecular Properties

• Compound Name: ethyl (E,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate
• PubChem CID: 24796204
• Molecular Formula: C40H48FN3O6SSi
• Molecular Weight: 745.99 g/mol
• Exact Mass: 745.30
• IUPAC Name: ethyl (E,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate
• SMILES: CCOC(=O)C[C@@H](CC(=O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C40H48FN3O6SSi/c1-9-49-36(46)27-32(50-52(40(4,5)6,33-16-12-10-13-17-33)34-18-14-11-15-19-34)26-31(45)24-25-35-37(28(2)3)42-39(44(7)51(8,47)48)43-38(35)29-20-22-30(41)23-21-29/h10-25,28,32H,9,26-27H2,1-8H3/b25-24+/t32-/m1/s1
• InChIKey: ARTWNFYIRDYCAY-RUEYHTOUSA-N
• XLogP: 6.67
• TPSA: 115.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.99
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate?

The IUPAC name of ethyl (E,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate (CID 24796204) is ethyl (E,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate.

What is the SMILES notation for ethyl (E,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate?

The canonical SMILES for ethyl (E,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate is CCOC(=O)C[C@@H](CC(=O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of ethyl (E,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate?

The InChIKey is ARTWNFYIRDYCAY-RUEYHTOUSA-N. The full InChI is InChI=1S/C40H48FN3O6SSi/c1-9-49-36(46)27-32(50-52(40(4,5)6,33-16-12-10-13-17-33)34-18-14-11-15-19-34)26-31(45)24-25-35-37(28(2)3)42-39(44(7)51(8,47)48)43-38(35)29-20-22-30(41)23-21-29/h10-25,28,32H,9,26-27H2,1-8H3/b25-24+/t32-/m1/s1.

What are the key properties of ethyl (E,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate?

ethyl (E,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate has a molecular weight of 745.99 g/mol, XLogP of 6.67, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate is sourced from PubChem (CID 24796204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).