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

C31H36F3N3O5 — CID 58353027

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

3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 58353027) has the molecular formula C31H36F3N3O5 and a molecular weight of 587.64 g/mol. Its IUPAC name is 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 58353027
• Molecular Formula: C31H36F3N3O5
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.26
• IUPAC Name: 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
• SMILES: CC(C)(C)C1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)C(=O)N2CCc1ccc(C(=O)NCCC(=O)O)cc1
• InChI: InChI=1S/C31H36F3N3O5/c1-29(2,3)23-11-15-30(16-12-23)36-26(22-5-4-6-24(19-22)42-31(32,33)34)28(41)37(30)18-14-20-7-9-21(10-8-20)27(40)35-17-13-25(38)39/h4-10,19,23H,11-18H2,1-3H3,(H,35,40)(H,38,39)
• InChIKey: ZKPINWKIUGIJAQ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid (CID 58353027) is 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)C(=O)N2CCc1ccc(C(=O)NCCC(=O)O)cc1.

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

The InChIKey is ZKPINWKIUGIJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O5/c1-29(2,3)23-11-15-30(16-12-23)36-26(22-5-4-6-24(19-22)42-31(32,33)34)28(41)37(30)18-14-20-7-9-21(10-8-20)27(40)35-17-13-25(38)39/h4-10,19,23H,11-18H2,1-3H3,(H,35,40)(H,38,39).

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

3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 587.64 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58353027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).