tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate

C33H44N2O4S — CID 59138256

About tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate

tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate (PubChem CID 59138256) has the molecular formula C33H44N2O4S and a molecular weight of 564.79 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate
• PubChem CID: 59138256
• Molecular Formula: C33H44N2O4S
• Molecular Weight: 564.79 g/mol
• Exact Mass: 564.30
• IUPAC Name: tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate
• SMILES: CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(Sc2cccc(OC(C)(C)C(=O)OC(C)(C)C)c2)cc1
• InChI: InChI=1S/C33H44N2O4S/c1-7-8-15-28-34-33(20-10-9-11-21-33)29(36)35(28)23-24-16-18-26(19-17-24)40-27-14-12-13-25(22-27)38-32(5,6)30(37)39-31(2,3)4/h12-14,16-19,22H,7-11,15,20-21,23H2,1-6H3
• InChIKey: MJZPIFMLFFAFOS-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.79
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate (CID 59138256) is tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate is CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(Sc2cccc(OC(C)(C)C(=O)OC(C)(C)C)c2)cc1.

What is the InChIKey of tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate?

The InChIKey is MJZPIFMLFFAFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O4S/c1-7-8-15-28-34-33(20-10-9-11-21-33)29(36)35(28)23-24-16-18-26(19-17-24)40-27-14-12-13-25(22-27)38-32(5,6)30(37)39-31(2,3)4/h12-14,16-19,22H,7-11,15,20-21,23H2,1-6H3.

What are the key properties of tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate?

tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate has a molecular weight of 564.79 g/mol, XLogP of 7.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 59138256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).