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

C33H44N2O4S — CID 59138122

IUPACtert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(Sc2ccc(OC(C)(C)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C33H44N2O4S/c1-7-8-12-28-34-33(21-10-9-11-22-33)29(36)35(28)23-24-13-17-26(18-14-24)40-27-19-15-25(16-20-27)38-32(5,6)30(37)39-31(2,3)4/h13-20H,7-12,21-23H2,1-6H3
InChIKeyVZWRONDXLXUTJC-UHFFFAOYSA-N
MW564.79 g/mol
LogP7.97
Rot. Bonds10

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

tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate (PubChem CID 59138122) has the molecular formula C33H44N2O4S and a molecular weight of 564.79 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate
PubChem CID59138122
Molecular FormulaC33H44N2O4S
Molecular Weight564.79 g/mol
Exact Mass564.30
IUPAC Nametert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(Sc2ccc(OC(C)(C)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C33H44N2O4S/c1-7-8-12-28-34-33(21-10-9-11-22-33)29(36)35(28)23-24-13-17-26(18-14-24)40-27-19-15-25(16-20-27)38-32(5,6)30(37)39-31(2,3)4/h13-20H,7-12,21-23H2,1-6H3
InChIKeyVZWRONDXLXUTJC-UHFFFAOYSA-N
XLogP7.97
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.79
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[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-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate (CID 59138122) is tert-butyl 2-[4-[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-[4-[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-[4-[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(Sc2ccc(OC(C)(C)C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate?
The InChIKey is VZWRONDXLXUTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O4S/c1-7-8-12-28-34-33(21-10-9-11-22-33)29(36)35(28)23-24-13-17-26(18-14-24)40-27-19-15-25(16-20-27)38-32(5,6)30(37)39-31(2,3)4/h13-20H,7-12,21-23H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate?
tert-butyl 2-[4-[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-[4-[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 59138122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).