3-methyl-2-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]butanamide

C17H25N7O4 — CID 134486901

IUPAC3-methyl-2-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]butanamide
SMILESCC(C)C(NC(=O)CN1CC2(CCCN2C(=O)c2ncnn2C)C1=O)C(N)=O
InChIInChI=1S/C17H25N7O4/c1-10(2)12(13(18)26)21-11(25)7-23-8-17(16(23)28)5-4-6-24(17)15(27)14-19-9-20-22(14)3/h9-10,12H,4-8H2,1-3H3,(H2,18,26)(H,21,25)
InChIKeyKLJVITHQFGNKAN-UHFFFAOYSA-N
MW391.43 g/mol
LogP-1.74
Rot. Bonds6

About 3-methyl-2-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]butanamide

3-methyl-2-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]butanamide (PubChem CID 134486901) has the molecular formula C17H25N7O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-methyl-2-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]butanamide.

Molecular Properties

Compound Name3-methyl-2-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]butanamide
PubChem CID134486901
Molecular FormulaC17H25N7O4
Molecular Weight391.43 g/mol
Exact Mass391.20
IUPAC Name3-methyl-2-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]butanamide
SMILESCC(C)C(NC(=O)CN1CC2(CCCN2C(=O)c2ncnn2C)C1=O)C(N)=O
InChIInChI=1S/C17H25N7O4/c1-10(2)12(13(18)26)21-11(25)7-23-8-17(16(23)28)5-4-6-24(17)15(27)14-19-9-20-22(14)3/h9-10,12H,4-8H2,1-3H3,(H2,18,26)(H,21,25)
InChIKeyKLJVITHQFGNKAN-UHFFFAOYSA-N
XLogP-1.74
TPSA143.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 5-1.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]butanamide?
The IUPAC name of 3-methyl-2-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]butanamide (CID 134486901) is 3-methyl-2-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]butanamide.
What is the SMILES notation for 3-methyl-2-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]butanamide?
The canonical SMILES for 3-methyl-2-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]butanamide is CC(C)C(NC(=O)CN1CC2(CCCN2C(=O)c2ncnn2C)C1=O)C(N)=O.
What is the InChIKey of 3-methyl-2-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]butanamide?
The InChIKey is KLJVITHQFGNKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O4/c1-10(2)12(13(18)26)21-11(25)7-23-8-17(16(23)28)5-4-6-24(17)15(27)14-19-9-20-22(14)3/h9-10,12H,4-8H2,1-3H3,(H2,18,26)(H,21,25).
What are the key properties of 3-methyl-2-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]butanamide?
3-methyl-2-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]butanamide has a molecular weight of 391.43 g/mol, XLogP of -1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-[5-(2-methyl-1,2,4-triazole-3-carbonyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]acetyl]amino]butanamide is sourced from PubChem (CID 134486901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).