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-carboxylic acid

C34H42F3N3O7Si — CID 10628405

IUPAC1-[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-carboxylic acid
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)cc(C(=O)O)c(NC(=O)OCc2ccccc2)c1=O)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C34H42F3N3O7Si/c1-21(2)27(29(34(35,36)37)47-48(6,7)33(3,4)5)38-26(41)19-40-25(23-16-12-9-13-17-23)18-24(31(43)44)28(30(40)42)39-32(45)46-20-22-14-10-8-11-15-22/h8-18,21,27,29H,19-20H2,1-7H3,(H,38,41)(H,39,45)(H,43,44)
InChIKeyZQUNJKDBTGBTGM-UHFFFAOYSA-N
MW689.80 g/mol
LogP7.06
Rot. Bonds12

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 10628405) has the molecular formula C34H42F3N3O7Si and a molecular weight of 689.80 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-6-phenyl-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-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylic acid
PubChem CID10628405
Molecular FormulaC34H42F3N3O7Si
Molecular Weight689.80 g/mol
Exact Mass689.27
IUPAC Name1-[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-carboxylic acid
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)cc(C(=O)O)c(NC(=O)OCc2ccccc2)c1=O)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C34H42F3N3O7Si/c1-21(2)27(29(34(35,36)37)47-48(6,7)33(3,4)5)38-26(41)19-40-25(23-16-12-9-13-17-23)18-24(31(43)44)28(30(40)42)39-32(45)46-20-22-14-10-8-11-15-22/h8-18,21,27,29H,19-20H2,1-7H3,(H,38,41)(H,39,45)(H,43,44)
InChIKeyZQUNJKDBTGBTGM-UHFFFAOYSA-N
XLogP7.06
TPSA135.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.80
LogP ≤ 57.06
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-6-phenyl-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-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylic acid (CID 10628405) is 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-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-6-phenyl-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-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylic acid is CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc(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-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylic acid?
The InChIKey is ZQUNJKDBTGBTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N3O7Si/c1-21(2)27(29(34(35,36)37)47-48(6,7)33(3,4)5)38-26(41)19-40-25(23-16-12-9-13-17-23)18-24(31(43)44)28(30(40)42)39-32(45)46-20-22-14-10-8-11-15-22/h8-18,21,27,29H,19-20H2,1-7H3,(H,38,41)(H,39,45)(H,43,44).
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-6-phenyl-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-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylic acid has a molecular weight of 689.80 g/mol, XLogP of 7.06, 12 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-6-phenyl-3-(phenylmethoxycarbonylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 10628405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).