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

C32H38F3N3O4 — CID 58353564

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

3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid (PubChem CID 58353564) has the molecular formula C32H38F3N3O4 and a molecular weight of 585.67 g/mol. Its IUPAC name is 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid
• PubChem CID: 58353564
• Molecular Formula: C32H38F3N3O4
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.28
• IUPAC Name: 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid
• SMILES: CC(Cc1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C32H38F3N3O4/c1-20(18-21-8-10-22(11-9-21)28(41)36-17-14-26(39)40)38-29(42)27(23-6-5-7-25(19-23)32(33,34)35)37-31(38)15-12-24(13-16-31)30(2,3)4/h5-11,19-20,24H,12-18H2,1-4H3,(H,36,41)(H,39,40)
• InChIKey: XGHXCUVSJVKTNW-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid (CID 58353564) is 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid is CC(Cc1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2.

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

The InChIKey is XGHXCUVSJVKTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N3O4/c1-20(18-21-8-10-22(11-9-21)28(41)36-17-14-26(39)40)38-29(42)27(23-6-5-7-25(19-23)32(33,34)35)37-31(38)15-12-24(13-16-31)30(2,3)4/h5-11,19-20,24H,12-18H2,1-4H3,(H,36,41)(H,39,40).

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

3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid has a molecular weight of 585.67 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58353564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).