3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]butanoic acid

C32H38F3N3O4 — CID 76730254

About 3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]butanoic acid

3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]butanoic acid (PubChem CID 76730254) has the molecular formula C32H38F3N3O4 and a molecular weight of 585.67 g/mol. Its IUPAC name is 3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]butanoic acid
• PubChem CID: 76730254
• Molecular Formula: C32H38F3N3O4
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.28
• IUPAC Name: 3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]butanoic acid
• SMILES: CC(CC(=O)O)NC(=O)c1ccc(C(C)N2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1
• InChI: InChI=1S/C32H38F3N3O4/c1-19(17-26(39)40)36-28(41)22-11-9-21(10-12-22)20(2)38-29(42)27(23-7-6-8-25(18-23)32(33,34)35)37-31(38)15-13-24(14-16-31)30(3,4)5/h6-12,18-20,24H,13-17H2,1-5H3,(H,36,41)(H,39,40)
• InChIKey: BDCCFDWXELVHSJ-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]butanoic acid?

The IUPAC name of 3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]butanoic acid (CID 76730254) is 3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]butanoic acid.

What is the SMILES notation for 3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]butanoic acid?

The canonical SMILES for 3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)c1ccc(C(C)N2C(=O)C(c3cccc(C(F)(F)F)c3)=NC23CCC(C(C)(C)C)CC3)cc1.

What is the InChIKey of 3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]butanoic acid?

The InChIKey is BDCCFDWXELVHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N3O4/c1-19(17-26(39)40)36-28(41)22-11-9-21(10-12-22)20(2)38-29(42)27(23-7-6-8-25(18-23)32(33,34)35)37-31(38)15-13-24(14-16-31)30(3,4)5/h6-12,18-20,24H,13-17H2,1-5H3,(H,36,41)(H,39,40).

What are the key properties of 3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]butanoic acid?

3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]butanoic acid has a molecular weight of 585.67 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 76730254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).