3-[3-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfonyl-2-methylpropanamide

C17H28N4O6S — CID 22263572

IUPAC3-[3-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfonyl-2-methylpropanamide
SMILESCCC(NC(=O)CCS(=O)(=O)CC(C)C(N)=O)C(=O)c1nc(C(C)(C)C)no1
InChIInChI=1S/C17H28N4O6S/c1-6-11(13(23)15-20-16(21-27-15)17(3,4)5)19-12(22)7-8-28(25,26)9-10(2)14(18)24/h10-11H,6-9H2,1-5H3,(H2,18,24)(H,19,22)
InChIKeyFVCDKVUUBKBRHW-UHFFFAOYSA-N
MW416.50 g/mol
LogP0.37
Rot. Bonds10

About 3-[3-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfonyl-2-methylpropanamide

3-[3-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfonyl-2-methylpropanamide (PubChem CID 22263572) has the molecular formula C17H28N4O6S and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-[3-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfonyl-2-methylpropanamide.

Molecular Properties

Compound Name3-[3-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfonyl-2-methylpropanamide
PubChem CID22263572
Molecular FormulaC17H28N4O6S
Molecular Weight416.50 g/mol
Exact Mass416.17
IUPAC Name3-[3-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfonyl-2-methylpropanamide
SMILESCCC(NC(=O)CCS(=O)(=O)CC(C)C(N)=O)C(=O)c1nc(C(C)(C)C)no1
InChIInChI=1S/C17H28N4O6S/c1-6-11(13(23)15-20-16(21-27-15)17(3,4)5)19-12(22)7-8-28(25,26)9-10(2)14(18)24/h10-11H,6-9H2,1-5H3,(H2,18,24)(H,19,22)
InChIKeyFVCDKVUUBKBRHW-UHFFFAOYSA-N
XLogP0.37
TPSA162.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfonyl-2-methylpropanamide?
The IUPAC name of 3-[3-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfonyl-2-methylpropanamide (CID 22263572) is 3-[3-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfonyl-2-methylpropanamide.
What is the SMILES notation for 3-[3-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfonyl-2-methylpropanamide?
The canonical SMILES for 3-[3-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfonyl-2-methylpropanamide is CCC(NC(=O)CCS(=O)(=O)CC(C)C(N)=O)C(=O)c1nc(C(C)(C)C)no1.
What is the InChIKey of 3-[3-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfonyl-2-methylpropanamide?
The InChIKey is FVCDKVUUBKBRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O6S/c1-6-11(13(23)15-20-16(21-27-15)17(3,4)5)19-12(22)7-8-28(25,26)9-10(2)14(18)24/h10-11H,6-9H2,1-5H3,(H2,18,24)(H,19,22).
What are the key properties of 3-[3-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfonyl-2-methylpropanamide?
3-[3-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfonyl-2-methylpropanamide has a molecular weight of 416.50 g/mol, XLogP of 0.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfonyl-2-methylpropanamide is sourced from PubChem (CID 22263572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).