tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate

C32H42N2O4S — CID 59138356

IUPACtert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Sc2ccc(OC(C)(C)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C32H42N2O4S/c1-7-8-11-27-33-32(20-9-10-21-32)28(35)34(27)22-23-12-16-25(17-13-23)39-26-18-14-24(15-19-26)37-31(5,6)29(36)38-30(2,3)4/h12-19H,7-11,20-22H2,1-6H3
InChIKeyHJPWMPIPZIEKCD-UHFFFAOYSA-N
MW550.77 g/mol
LogP7.58
Rot. Bonds10

About tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate

tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate (PubChem CID 59138356) has the molecular formula C32H42N2O4S and a molecular weight of 550.77 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate
PubChem CID59138356
Molecular FormulaC32H42N2O4S
Molecular Weight550.77 g/mol
Exact Mass550.29
IUPAC Nametert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(Sc2ccc(OC(C)(C)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C32H42N2O4S/c1-7-8-11-27-33-32(20-9-10-21-32)28(35)34(27)22-23-12-16-25(17-13-23)39-26-18-14-24(15-19-26)37-31(5,6)29(36)38-30(2,3)4/h12-19H,7-11,20-22H2,1-6H3
InChIKeyHJPWMPIPZIEKCD-UHFFFAOYSA-N
XLogP7.58
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.77
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-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

Related Compounds

CID 24944671
CID 24944671
CID 59138122
CID 59138122
CID 59138132
CID 59138132
CID 59138144
CID 59138144
CID 59138164
CID 59138164
CID 59138166
CID 59138166
CID 59138171
CID 59138171
CID 59138198
CID 59138198
CID 59138207
CID 59138207
CID 59138227
CID 59138227
CID 59138253
CID 59138253
CID 59138256
CID 59138256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-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[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate (CID 59138356) is tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-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[4.4]non-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[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate is CCCCC1=NC2(CCCC2)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[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate?
The InChIKey is HJPWMPIPZIEKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O4S/c1-7-8-11-27-33-32(20-9-10-21-32)28(35)34(27)22-23-12-16-25(17-13-23)39-26-18-14-24(15-19-26)37-31(5,6)29(36)38-30(2,3)4/h12-19H,7-11,20-22H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate?
tert-butyl 2-[4-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate has a molecular weight of 550.77 g/mol, XLogP of 7.58, 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[4.4]non-1-en-3-yl)methyl]phenyl]sulfanylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 59138356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).