1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid

C29H39F3N2O7Si — CID 10507986

About 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid

1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid (PubChem CID 10507986) has the molecular formula C29H39F3N2O7Si and a molecular weight of 612.72 g/mol. Its IUPAC name is 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid
• PubChem CID: 10507986
• Molecular Formula: C29H39F3N2O7Si
• Molecular Weight: 612.72 g/mol
• Exact Mass: 612.25
• IUPAC Name: 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid
• SMILES: CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)NC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)c(=O)c1C(=O)O
• InChI: InChI=1S/C29H39F3N2O7Si/c1-9-40-27(39)19-15-20(18-13-11-10-12-14-18)34(25(36)22(19)26(37)38)16-21(35)33-23(17(2)3)24(29(30,31)32)41-42(7,8)28(4,5)6/h10-15,17,23-24H,9,16H2,1-8H3,(H,33,35)(H,37,38)
• InChIKey: WZMSYXSPYJUFHH-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 123.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid?

The IUPAC name of 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid (CID 10507986) is 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid is CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)NC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)c(=O)c1C(=O)O.

What is the InChIKey of 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid?

The InChIKey is WZMSYXSPYJUFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3N2O7Si/c1-9-40-27(39)19-15-20(18-13-11-10-12-14-18)34(25(36)22(19)26(37)38)16-21(35)33-23(17(2)3)24(29(30,31)32)41-42(7,8)28(4,5)6/h10-15,17,23-24H,9,16H2,1-8H3,(H,33,35)(H,37,38).

What are the key properties of 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid?

1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid has a molecular weight of 612.72 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenylpyridine-3-carboxylic acid is sourced from PubChem (CID 10507986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).