methyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate

C21H32N2O5 — CID 67519808

IUPACmethyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1c(O)c(C)c(C)n(CC2CCCCC2)c1=O)C(C)C
InChIInChI=1S/C21H32N2O5/c1-12(2)17(21(27)28-5)22-19(25)16-18(24)13(3)14(4)23(20(16)26)11-15-9-7-6-8-10-15/h12,15,17,24H,6-11H2,1-5H3,(H,22,25)
InChIKeySTYQLCOSRFUYHA-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.68
Rot. Bonds6

About methyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate

methyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate (PubChem CID 67519808) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is methyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate
PubChem CID67519808
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Namemethyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1c(O)c(C)c(C)n(CC2CCCCC2)c1=O)C(C)C
InChIInChI=1S/C21H32N2O5/c1-12(2)17(21(27)28-5)22-19(25)16-18(24)13(3)14(4)23(20(16)26)11-15-9-7-6-8-10-15/h12,15,17,24H,6-11H2,1-5H3,(H,22,25)
InChIKeySTYQLCOSRFUYHA-UHFFFAOYSA-N
XLogP2.68
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate (CID 67519808) is methyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1c(O)c(C)c(C)n(CC2CCCCC2)c1=O)C(C)C.
What is the InChIKey of methyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate?
The InChIKey is STYQLCOSRFUYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-12(2)17(21(27)28-5)22-19(25)16-18(24)13(3)14(4)23(20(16)26)11-15-9-7-6-8-10-15/h12,15,17,24H,6-11H2,1-5H3,(H,22,25).
What are the key properties of methyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate?
methyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate has a molecular weight of 392.50 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(cyclohexylmethyl)-4-hydroxy-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 67519808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).