2-[8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid

C23H37N5O4S — CID 67165069

IUPAC2-[8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C(CCSC)NC12CCN(C(=O)c1cc(C(C)(C)C)nn1C)CC2
InChIInChI=1S/C23H37N5O4S/c1-7-16(21(31)32)28-19(29)15(8-13-33-6)24-23(28)9-11-27(12-10-23)20(30)17-14-18(22(2,3)4)25-26(17)5/h14-16,24H,7-13H2,1-6H3,(H,31,32)
InChIKeyFCOSALBBZYCFSF-UHFFFAOYSA-N
MW479.65 g/mol
LogP2.07
Rot. Bonds7

About 2-[8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid

2-[8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid (PubChem CID 67165069) has the molecular formula C23H37N5O4S and a molecular weight of 479.65 g/mol. Its IUPAC name is 2-[8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid
PubChem CID67165069
Molecular FormulaC23H37N5O4S
Molecular Weight479.65 g/mol
Exact Mass479.26
IUPAC Name2-[8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C(CCSC)NC12CCN(C(=O)c1cc(C(C)(C)C)nn1C)CC2
InChIInChI=1S/C23H37N5O4S/c1-7-16(21(31)32)28-19(29)15(8-13-33-6)24-23(28)9-11-27(12-10-23)20(30)17-14-18(22(2,3)4)25-26(17)5/h14-16,24H,7-13H2,1-6H3,(H,31,32)
InChIKeyFCOSALBBZYCFSF-UHFFFAOYSA-N
XLogP2.07
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid?
The IUPAC name of 2-[8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid (CID 67165069) is 2-[8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid.
What is the SMILES notation for 2-[8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid?
The canonical SMILES for 2-[8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid is CCC(C(=O)O)N1C(=O)C(CCSC)NC12CCN(C(=O)c1cc(C(C)(C)C)nn1C)CC2.
What is the InChIKey of 2-[8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid?
The InChIKey is FCOSALBBZYCFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O4S/c1-7-16(21(31)32)28-19(29)15(8-13-33-6)24-23(28)9-11-27(12-10-23)20(30)17-14-18(22(2,3)4)25-26(17)5/h14-16,24H,7-13H2,1-6H3,(H,31,32).
What are the key properties of 2-[8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid?
2-[8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid has a molecular weight of 479.65 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid is sourced from PubChem (CID 67165069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).