3-[[4-[1-[2-(4-tert-butylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-5,5,5-trifluoropentan-2-yl]benzoyl]amino]propanoic acid

C33H40F3N3O4 — CID 70900475

About 3-[[4-[1-[2-(4-tert-butylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-5,5,5-trifluoropentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-[2-(4-tert-butylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-5,5,5-trifluoropentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 70900475) has the molecular formula C33H40F3N3O4 and a molecular weight of 599.69 g/mol. Its IUPAC name is 3-[[4-[1-[2-(4-tert-butylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-5,5,5-trifluoropentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[2-(4-tert-butylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-5,5,5-trifluoropentan-2-yl]benzoyl]amino]propanoic acid
• PubChem CID: 70900475
• Molecular Formula: C33H40F3N3O4
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.30
• IUPAC Name: 3-[[4-[1-[2-(4-tert-butylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-5,5,5-trifluoropentan-2-yl]benzoyl]amino]propanoic acid
• SMILES: CC(C)(C)c1ccc(C2=NC3(CCCCC3)N(CC(CCC(F)(F)F)c3ccc(C(=O)NCCC(=O)O)cc3)C2=O)cc1
• InChI: InChI=1S/C33H40F3N3O4/c1-31(2,3)26-13-11-23(12-14-26)28-30(43)39(32(38-28)17-5-4-6-18-32)21-25(15-19-33(34,35)36)22-7-9-24(10-8-22)29(42)37-20-16-27(40)41/h7-14,25H,4-6,15-21H2,1-3H3,(H,37,42)(H,40,41)
• InChIKey: UDHZHMFIOGNSOD-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[2-(4-tert-butylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-5,5,5-trifluoropentan-2-yl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-[2-(4-tert-butylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-5,5,5-trifluoropentan-2-yl]benzoyl]amino]propanoic acid (CID 70900475) is 3-[[4-[1-[2-(4-tert-butylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-5,5,5-trifluoropentan-2-yl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-[2-(4-tert-butylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-5,5,5-trifluoropentan-2-yl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-[2-(4-tert-butylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-5,5,5-trifluoropentan-2-yl]benzoyl]amino]propanoic acid is CC(C)(C)c1ccc(C2=NC3(CCCCC3)N(CC(CCC(F)(F)F)c3ccc(C(=O)NCCC(=O)O)cc3)C2=O)cc1.

What is the InChIKey of 3-[[4-[1-[2-(4-tert-butylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-5,5,5-trifluoropentan-2-yl]benzoyl]amino]propanoic acid?

The InChIKey is UDHZHMFIOGNSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N3O4/c1-31(2,3)26-13-11-23(12-14-26)28-30(43)39(32(38-28)17-5-4-6-18-32)21-25(15-19-33(34,35)36)22-7-9-24(10-8-22)29(42)37-20-16-27(40)41/h7-14,25H,4-6,15-21H2,1-3H3,(H,37,42)(H,40,41).

What are the key properties of 3-[[4-[1-[2-(4-tert-butylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-5,5,5-trifluoropentan-2-yl]benzoyl]amino]propanoic acid?

3-[[4-[1-[2-(4-tert-butylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-5,5,5-trifluoropentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 599.69 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[2-(4-tert-butylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-5,5,5-trifluoropentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 70900475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).