ethyl 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate

C36H46F3N3O7Si — CID 10676346

IUPACethyl 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate
SMILESCCOC(=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)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C36H46F3N3O7Si/c1-9-47-33(45)26-20-27(25-18-14-11-15-19-25)42(32(44)30(26)41-34(46)48-22-24-16-12-10-13-17-24)21-28(43)40-29(23(2)3)31(36(37,38)39)49-50(7,8)35(4,5)6/h10-20,23,29,31H,9,21-22H2,1-8H3,(H,40,43)(H,41,46)
InChIKeyKCHYHBFIIQPLEZ-UHFFFAOYSA-N
MW717.86 g/mol
LogP7.53
Rot. Bonds13

About ethyl 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate

ethyl 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate (PubChem CID 10676346) has the molecular formula C36H46F3N3O7Si and a molecular weight of 717.86 g/mol. Its IUPAC name is ethyl 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate
PubChem CID10676346
Molecular FormulaC36H46F3N3O7Si
Molecular Weight717.86 g/mol
Exact Mass717.31
IUPAC Nameethyl 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate
SMILESCCOC(=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)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C36H46F3N3O7Si/c1-9-47-33(45)26-20-27(25-18-14-11-15-19-25)42(32(44)30(26)41-34(46)48-22-24-16-12-10-13-17-24)21-28(43)40-29(23(2)3)31(36(37,38)39)49-50(7,8)35(4,5)6/h10-20,23,29,31H,9,21-22H2,1-8H3,(H,40,43)(H,41,46)
InChIKeyKCHYHBFIIQPLEZ-UHFFFAOYSA-N
XLogP7.53
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.86
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate with MolForge

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Related Compounds

{2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid benzyl ester
CID 10369681
{2-Oxo-6-phenethyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid benzyl ester
CID 10392960
{6-Benzyl-2-oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid benzyl ester
CID 10030271
{(R)-2,4,8-Trioxo-6-phenyl-7-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,4,7,8-tetrahydro-2H-pyrido[3,4-d]pyrimidin-3-yl}-acetic acid benzyl ester
CID 10077495
{2-Oxo-6-p-tolyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid benzyl ester
CID 10370141
benzyl N-[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-6-(4-methoxyphenyl)-2-oxopyridin-3-yl]carbamate
CID 10078234
2-[3-benzyloxycarbonylamino-6-(2-chlorophenyl)-2-oxo-1,2-dihydro-1-pyridyl]-N-(2-tert-butyldimethylsilyloxy-3,3,3-trifluoro-1-isopropylpropyl)acetamide
CID 10078275
benzyl N-[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-5-iodo-2-oxopyridin-3-yl]carbamate
CID 10259137
2-(3-benzyloxycarbonylamino-2-oxo-6-phenethyl-1,2-dihydro-1-pyridyl)-N-(3,3,3-trifluoro-2-hydroxy-1-isopropylpropyl)acetamide
CID 10347758
Methyl 4-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-6-oxo-5-(phenylmethoxycarbonylamino)pyridin-3-yl]methyl]benzoate
CID 10349908
benzyl N-[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate
CID 10372243
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate (CID 10676346) is ethyl 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate 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)c1NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate?
The InChIKey is KCHYHBFIIQPLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F3N3O7Si/c1-9-47-33(45)26-20-27(25-18-14-11-15-19-25)42(32(44)30(26)41-34(46)48-22-24-16-12-10-13-17-24)21-28(43)40-29(23(2)3)31(36(37,38)39)49-50(7,8)35(4,5)6/h10-20,23,29,31H,9,21-22H2,1-8H3,(H,40,43)(H,41,46).
What are the key properties of ethyl 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate?
ethyl 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-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 7.53, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylate is sourced from PubChem (CID 10676346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).