methyl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate

C22H36N2O4 — CID 59718794

IUPACmethyl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate
SMILESCCCCn1c(CCC)c(CC)cc(C(=O)NC(C(=O)OC)C(C)(C)C)c1=O
InChIInChI=1S/C22H36N2O4/c1-8-11-13-24-17(12-9-2)15(10-3)14-16(20(24)26)19(25)23-18(21(27)28-7)22(4,5)6/h14,18H,8-13H2,1-7H3,(H,23,25)
InChIKeyVAXJFIWKFSDXLF-UHFFFAOYSA-N
MW392.54 g/mol
LogP3.48
Rot. Bonds9

About methyl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate

methyl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate (PubChem CID 59718794) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is methyl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate
PubChem CID59718794
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Namemethyl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate
SMILESCCCCn1c(CCC)c(CC)cc(C(=O)NC(C(=O)OC)C(C)(C)C)c1=O
InChIInChI=1S/C22H36N2O4/c1-8-11-13-24-17(12-9-2)15(10-3)14-16(20(24)26)19(25)23-18(21(27)28-7)22(4,5)6/h14,18H,8-13H2,1-7H3,(H,23,25)
InChIKeyVAXJFIWKFSDXLF-UHFFFAOYSA-N
XLogP3.48
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate?
The IUPAC name of methyl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate (CID 59718794) is methyl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate is CCCCn1c(CCC)c(CC)cc(C(=O)NC(C(=O)OC)C(C)(C)C)c1=O.
What is the InChIKey of methyl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate?
The InChIKey is VAXJFIWKFSDXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O4/c1-8-11-13-24-17(12-9-2)15(10-3)14-16(20(24)26)19(25)23-18(21(27)28-7)22(4,5)6/h14,18H,8-13H2,1-7H3,(H,23,25).
What are the key properties of methyl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate?
methyl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate has a molecular weight of 392.54 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 59718794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).