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

C28H38F3N3O7Si — CID 10579652

IUPAC1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylic acid
SMILESCC(C)C(NC(=O)Cn1ccc(C(=O)O)c(NC(=O)OCc2ccccc2)c1=O)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C28H38F3N3O7Si/c1-17(2)21(23(28(29,30)31)41-42(6,7)27(3,4)5)32-20(35)15-34-14-13-19(25(37)38)22(24(34)36)33-26(39)40-16-18-11-9-8-10-12-18/h8-14,17,21,23H,15-16H2,1-7H3,(H,32,35)(H,33,39)(H,37,38)
InChIKeySDFDALSGAPWTIP-UHFFFAOYSA-N
MW613.71 g/mol
LogP5.39
Rot. Bonds11

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

1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylic acid (PubChem CID 10579652) has the molecular formula C28H38F3N3O7Si and a molecular weight of 613.71 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]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylic acid
PubChem CID10579652
Molecular FormulaC28H38F3N3O7Si
Molecular Weight613.71 g/mol
Exact Mass613.24
IUPAC Name1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylic acid
SMILESCC(C)C(NC(=O)Cn1ccc(C(=O)O)c(NC(=O)OCc2ccccc2)c1=O)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C28H38F3N3O7Si/c1-17(2)21(23(28(29,30)31)41-42(6,7)27(3,4)5)32-20(35)15-34-14-13-19(25(37)38)22(24(34)36)33-26(39)40-16-18-11-9-8-10-12-18/h8-14,17,21,23H,15-16H2,1-7H3,(H,32,35)(H,33,39)(H,37,38)
InChIKeySDFDALSGAPWTIP-UHFFFAOYSA-N
XLogP5.39
TPSA135.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.71
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-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]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylic acid (CID 10579652) is 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-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]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-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]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylic acid is CC(C)C(NC(=O)Cn1ccc(C(=O)O)c(NC(=O)OCc2ccccc2)c1=O)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F.
What is the InChIKey of 1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylic acid?
The InChIKey is SDFDALSGAPWTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N3O7Si/c1-17(2)21(23(28(29,30)31)41-42(6,7)27(3,4)5)32-20(35)15-34-14-13-19(25(37)38)22(24(34)36)33-26(39)40-16-18-11-9-8-10-12-18/h8-14,17,21,23H,15-16H2,1-7H3,(H,32,35)(H,33,39)(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]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylic acid?
1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylic acid has a molecular weight of 613.71 g/mol, XLogP of 5.39, 11 rotatable bonds, 3 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]-2-oxo-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 10579652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).