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

C31H36F3N3O5 — CID 70900327

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

3-[[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 70900327) has the molecular formula C31H36F3N3O5 and a molecular weight of 587.64 g/mol. Its IUPAC name is 3-[[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]-2-hydroxypropanoic acid
• PubChem CID: 70900327
• Molecular Formula: C31H36F3N3O5
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.26
• IUPAC Name: 3-[[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]-2-hydroxypropanoic acid
• SMILES: CC(c1ccc(C(=O)NCC(O)C(=O)O)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C31H36F3N3O5/c1-18(19-5-7-21(8-6-19)26(39)35-17-24(38)28(41)42)37-27(40)25(20-9-11-23(12-10-20)31(32,33)34)36-30(37)15-13-22(14-16-30)29(2,3)4/h5-12,18,22,24,38H,13-17H2,1-4H3,(H,35,39)(H,41,42)
• InChIKey: OSQMMYZRIGTHAK-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 119.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 70900327) is 3-[[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]-2-hydroxypropanoic acid.

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

The canonical SMILES for 3-[[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]-2-hydroxypropanoic acid is CC(c1ccc(C(=O)NCC(O)C(=O)O)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2.

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

The InChIKey is OSQMMYZRIGTHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O5/c1-18(19-5-7-21(8-6-19)26(39)35-17-24(38)28(41)42)37-27(40)25(20-9-11-23(12-10-20)31(32,33)34)36-30(37)15-13-22(14-16-30)29(2,3)4/h5-12,18,22,24,38H,13-17H2,1-4H3,(H,35,39)(H,41,42).

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

3-[[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 587.64 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 70900327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).