5-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenyl-1H-pyridine-3-carboxylic acid

C29H39F3N2O7Si — CID 67788448

IUPAC5-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenyl-1H-pyridine-3-carboxylic acid
SMILESCCOC(=O)c1c(CC(=O)NC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)c(-c2ccccc2)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C29H39F3N2O7Si/c1-9-40-27(39)20-18(23(17-13-11-10-12-14-17)34-25(36)21(20)26(37)38)15-19(35)33-22(16(2)3)24(29(30,31)32)41-42(7,8)28(4,5)6/h10-14,16,22,24H,9,15H2,1-8H3,(H,33,35)(H,34,36)(H,37,38)
InChIKeyFIWCGLNLYSSXKD-UHFFFAOYSA-N
MW612.72 g/mol
LogP5.55
Rot. Bonds11

About 5-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenyl-1H-pyridine-3-carboxylic acid

5-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenyl-1H-pyridine-3-carboxylic acid (PubChem CID 67788448) has the molecular formula C29H39F3N2O7Si and a molecular weight of 612.72 g/mol. Its IUPAC name is 5-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenyl-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenyl-1H-pyridine-3-carboxylic acid
PubChem CID67788448
Molecular FormulaC29H39F3N2O7Si
Molecular Weight612.72 g/mol
Exact Mass612.25
IUPAC Name5-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenyl-1H-pyridine-3-carboxylic acid
SMILESCCOC(=O)c1c(CC(=O)NC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)c(-c2ccccc2)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C29H39F3N2O7Si/c1-9-40-27(39)20-18(23(17-13-11-10-12-14-17)34-25(36)21(20)26(37)38)15-19(35)33-22(16(2)3)24(29(30,31)32)41-42(7,8)28(4,5)6/h10-14,16,22,24H,9,15H2,1-8H3,(H,33,35)(H,34,36)(H,37,38)
InChIKeyFIWCGLNLYSSXKD-UHFFFAOYSA-N
XLogP5.55
TPSA134.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenyl-1H-pyridine-3-carboxylic acid with MolForge

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Related Compounds

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
4-O-ethyl 3-O-methyl 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenylpyridine-3,4-dicarboxylate
CID 10722626
5-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)-1H-pyridine-4-carboxylic acid
CID 53846805
4-O-ethyl 3-O-methyl 5-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-1H-pyridine-3,4-dicarboxylate
CID 67788509

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenyl-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenyl-1H-pyridine-3-carboxylic acid (CID 67788448) is 5-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenyl-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenyl-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenyl-1H-pyridine-3-carboxylic acid is CCOC(=O)c1c(CC(=O)NC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)c(-c2ccccc2)[nH]c(=O)c1C(=O)O.
What is the InChIKey of 5-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenyl-1H-pyridine-3-carboxylic acid?
The InChIKey is FIWCGLNLYSSXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3N2O7Si/c1-9-40-27(39)20-18(23(17-13-11-10-12-14-17)34-25(36)21(20)26(37)38)15-19(35)33-22(16(2)3)24(29(30,31)32)41-42(7,8)28(4,5)6/h10-14,16,22,24H,9,15H2,1-8H3,(H,33,35)(H,34,36)(H,37,38).
What are the key properties of 5-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenyl-1H-pyridine-3-carboxylic acid?
5-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenyl-1H-pyridine-3-carboxylic acid has a molecular weight of 612.72 g/mol, XLogP of 5.55, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-4-ethoxycarbonyl-2-oxo-6-phenyl-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67788448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).