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

C30H34F3N3O5 — CID 58353464

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

3-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 58353464) has the molecular formula C30H34F3N3O5 and a molecular weight of 573.61 g/mol. Its IUPAC name is 3-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 58353464
• Molecular Formula: C30H34F3N3O5
• Molecular Weight: 573.61 g/mol
• Exact Mass: 573.25
• IUPAC Name: 3-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid
• SMILES: CC(C)(C)C1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
• InChI: InChI=1S/C30H34F3N3O5/c1-28(2,3)22-12-15-29(16-13-22)35-25(20-8-10-23(11-9-20)41-30(31,32)33)27(40)36(29)18-19-4-6-21(7-5-19)26(39)34-17-14-24(37)38/h4-11,22H,12-18H2,1-3H3,(H,34,39)(H,37,38)
• InChIKey: WNUCRJQFTDHZRQ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.61
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid (CID 58353464) is 3-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1.

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

The InChIKey is WNUCRJQFTDHZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O5/c1-28(2,3)22-12-15-29(16-13-22)35-25(20-8-10-23(11-9-20)41-30(31,32)33)27(40)36(29)18-19-4-6-21(7-5-19)26(39)34-17-14-24(37)38/h4-11,22H,12-18H2,1-3H3,(H,34,39)(H,37,38).

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

3-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 573.61 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58353464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).