ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate

C36H46F3N3O7Si — CID 173253572

About ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate

ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate (PubChem CID 173253572) has the molecular formula C36H46F3N3O7Si and a molecular weight of 717.86 g/mol. Its IUPAC name is ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate
• PubChem CID: 173253572
• Molecular Formula: C36H46F3N3O7Si
• Molecular Weight: 717.86 g/mol
• Exact Mass: 717.31
• IUPAC Name: ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)NC(O[SiH](C)C)(C(C)C)C(C(C)(C)C)C(F)(F)F)c(=O)c1NC(=O)OCc1ccccc1
• InChI: InChI=1S/C36H46F3N3O7Si/c1-9-47-31(45)26-20-27(25-18-14-11-15-19-25)42(30(44)29(26)40-33(46)48-22-24-16-12-10-13-17-24)21-28(43)41-35(23(2)3,49-50(7)8)32(34(4,5)6)36(37,38)39/h10-20,23,32,50H,9,21-22H2,1-8H3,(H,40,46)(H,41,43)
• InChIKey: TTYXBEVQDFZJFX-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 124.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.86
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate?

The IUPAC name of ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate (CID 173253572) is ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate?

The canonical SMILES for ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)NC(O[SiH](C)C)(C(C)C)C(C(C)(C)C)C(F)(F)F)c(=O)c1NC(=O)OCc1ccccc1.

What is the InChIKey of ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate?

The InChIKey is TTYXBEVQDFZJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F3N3O7Si/c1-9-47-31(45)26-20-27(25-18-14-11-15-19-25)42(30(44)29(26)40-33(46)48-22-24-16-12-10-13-17-24)21-28(43)41-35(23(2)3,49-50(7)8)32(34(4,5)6)36(37,38)39/h10-20,23,32,50H,9,21-22H2,1-8H3,(H,40,46)(H,41,43).

What are the key properties of ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate?

ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate has a molecular weight of 717.86 g/mol, XLogP of 7.13, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[3-dimethylsilyloxy-2,5,5-trimethyl-4-(trifluoromethyl)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate is sourced from PubChem (CID 173253572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).