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

C30H41F3N2O7Si — CID 67788509

IUPAC4-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
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)OC
InChIInChI=1S/C30H41F3N2O7Si/c1-10-41-28(39)21-19(24(18-14-12-11-13-15-18)35-26(37)22(21)27(38)40-7)16-20(36)34-23(17(2)3)25(30(31,32)33)42-43(8,9)29(4,5)6/h11-15,17,23,25H,10,16H2,1-9H3,(H,34,36)(H,35,37)
InChIKeyXZUIVXZWZJWICV-UHFFFAOYSA-N
MW626.75 g/mol
LogP5.64
Rot. Bonds11

About 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

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 (PubChem CID 67788509) has the molecular formula C30H41F3N2O7Si and a molecular weight of 626.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID67788509
Molecular FormulaC30H41F3N2O7Si
Molecular Weight626.75 g/mol
Exact Mass626.26
IUPAC Name4-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
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)OC
InChIInChI=1S/C30H41F3N2O7Si/c1-10-41-28(39)21-19(24(18-14-12-11-13-15-18)35-26(37)22(21)27(38)40-7)16-20(36)34-23(17(2)3)25(30(31,32)33)42-43(8,9)29(4,5)6/h11-15,17,23,25H,10,16H2,1-9H3,(H,34,36)(H,35,37)
InChIKeyXZUIVXZWZJWICV-UHFFFAOYSA-N
XLogP5.64
TPSA123.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 55.64
H-Bond Donors ≤ 52
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)OC.
What is the InChIKey of 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?
The InChIKey is XZUIVXZWZJWICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N2O7Si/c1-10-41-28(39)21-19(24(18-14-12-11-13-15-18)35-26(37)22(21)27(38)40-7)16-20(36)34-23(17(2)3)25(30(31,32)33)42-43(8,9)29(4,5)6/h11-15,17,23,25H,10,16H2,1-9H3,(H,34,36)(H,35,37).
What are the key properties of 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?
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 has a molecular weight of 626.75 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67788509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).