3-methyl-2-(3-methylbutanoylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]butanamide

C19H33N5O3 — CID 55858340

IUPAC3-methyl-2-(3-methylbutanoylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]butanamide
SMILESCC(C)CC(=O)NC(C(=O)NCCCn1nc2n(c1=O)CCCC2)C(C)C
InChIInChI=1S/C19H33N5O3/c1-13(2)12-16(25)21-17(14(3)4)18(26)20-9-7-11-24-19(27)23-10-6-5-8-15(23)22-24/h13-14,17H,5-12H2,1-4H3,(H,20,26)(H,21,25)
InChIKeyUMDLJMCUQAIKKA-UHFFFAOYSA-N
MW379.51 g/mol
LogP1.07
Rot. Bonds9

About 3-methyl-2-(3-methylbutanoylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]butanamide

3-methyl-2-(3-methylbutanoylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]butanamide (PubChem CID 55858340) has the molecular formula C19H33N5O3 and a molecular weight of 379.51 g/mol. Its IUPAC name is 3-methyl-2-(3-methylbutanoylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]butanamide.

Molecular Properties

Compound Name3-methyl-2-(3-methylbutanoylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]butanamide
PubChem CID55858340
Molecular FormulaC19H33N5O3
Molecular Weight379.51 g/mol
Exact Mass379.26
IUPAC Name3-methyl-2-(3-methylbutanoylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]butanamide
SMILESCC(C)CC(=O)NC(C(=O)NCCCn1nc2n(c1=O)CCCC2)C(C)C
InChIInChI=1S/C19H33N5O3/c1-13(2)12-16(25)21-17(14(3)4)18(26)20-9-7-11-24-19(27)23-10-6-5-8-15(23)22-24/h13-14,17H,5-12H2,1-4H3,(H,20,26)(H,21,25)
InChIKeyUMDLJMCUQAIKKA-UHFFFAOYSA-N
XLogP1.07
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylbutanoylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]butanamide?
The IUPAC name of 3-methyl-2-(3-methylbutanoylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]butanamide (CID 55858340) is 3-methyl-2-(3-methylbutanoylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]butanamide.
What is the SMILES notation for 3-methyl-2-(3-methylbutanoylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]butanamide?
The canonical SMILES for 3-methyl-2-(3-methylbutanoylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]butanamide is CC(C)CC(=O)NC(C(=O)NCCCn1nc2n(c1=O)CCCC2)C(C)C.
What is the InChIKey of 3-methyl-2-(3-methylbutanoylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]butanamide?
The InChIKey is UMDLJMCUQAIKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O3/c1-13(2)12-16(25)21-17(14(3)4)18(26)20-9-7-11-24-19(27)23-10-6-5-8-15(23)22-24/h13-14,17H,5-12H2,1-4H3,(H,20,26)(H,21,25).
What are the key properties of 3-methyl-2-(3-methylbutanoylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]butanamide?
3-methyl-2-(3-methylbutanoylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]butanamide has a molecular weight of 379.51 g/mol, XLogP of 1.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylbutanoylamino)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]butanamide is sourced from PubChem (CID 55858340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).