propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-hydroxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate

C35H48N2O4 — CID 71202671

About propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-hydroxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate

propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-hydroxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate (PubChem CID 71202671) has the molecular formula C35H48N2O4 and a molecular weight of 560.78 g/mol. Its IUPAC name is propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-hydroxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-hydroxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate
• PubChem CID: 71202671
• Molecular Formula: C35H48N2O4
• Molecular Weight: 560.78 g/mol
• Exact Mass: 560.36
• IUPAC Name: propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-hydroxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate
• SMILES: CC(C)OC(=O)c1ccc([C@@H](CCC(C)(C)C)N2C(=O)C(c3cccc(O)c3)=NC23CCC(C(C)(C)C)CC3)cc1
• InChI: InChI=1S/C35H48N2O4/c1-23(2)41-32(40)25-14-12-24(13-15-25)29(18-19-33(3,4)5)37-31(39)30(26-10-9-11-28(38)22-26)36-35(37)20-16-27(17-21-35)34(6,7)8/h9-15,22-23,27,29,38H,16-21H2,1-8H3/t27?,29-,35?/m1/s1
• InChIKey: IKSWRJSCTBMPIB-SZWXWIJYSA-N
• XLogP: 8.09
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.78
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-hydroxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate?

The IUPAC name of propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-hydroxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate (CID 71202671) is propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-hydroxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate.

What is the SMILES notation for propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-hydroxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate?

The canonical SMILES for propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-hydroxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate is CC(C)OC(=O)c1ccc([C@@H](CCC(C)(C)C)N2C(=O)C(c3cccc(O)c3)=NC23CCC(C(C)(C)C)CC3)cc1.

What is the InChIKey of propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-hydroxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate?

The InChIKey is IKSWRJSCTBMPIB-SZWXWIJYSA-N. The full InChI is InChI=1S/C35H48N2O4/c1-23(2)41-32(40)25-14-12-24(13-15-25)29(18-19-33(3,4)5)37-31(39)30(26-10-9-11-28(38)22-26)36-35(37)20-16-27(17-21-35)34(6,7)8/h9-15,22-23,27,29,38H,16-21H2,1-8H3/t27?,29-,35?/m1/s1.

What are the key properties of propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-hydroxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate?

propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-hydroxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate has a molecular weight of 560.78 g/mol, XLogP of 8.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[(1R)-1-[8-tert-butyl-2-(3-hydroxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate is sourced from PubChem (CID 71202671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).