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

C30H34F3N3O4 — CID 58352836

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

3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 58352836) has the molecular formula C30H34F3N3O4 and a molecular weight of 557.61 g/mol. Its IUPAC name is 3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)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-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 58352836
• Molecular Formula: C30H34F3N3O4
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.25
• IUPAC Name: 3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid
• SMILES: CC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
• InChI: InChI=1S/C30H34F3N3O4/c1-28(2,3)22-11-14-29(15-12-22)35-25(21-5-4-6-23(17-21)30(31,32)33)27(40)36(29)18-19-7-9-20(10-8-19)26(39)34-16-13-24(37)38/h4-10,17,22H,11-16,18H2,1-3H3,(H,34,39)(H,37,38)
• InChIKey: ATBAISXGROGTAD-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)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-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid (CID 58352836) is 3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)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-[3-(trifluoromethyl)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-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1.

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

The InChIKey is ATBAISXGROGTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O4/c1-28(2,3)22-11-14-29(15-12-22)35-25(21-5-4-6-23(17-21)30(31,32)33)27(40)36(29)18-19-7-9-20(10-8-19)26(39)34-16-13-24(37)38/h4-10,17,22H,11-16,18H2,1-3H3,(H,34,39)(H,37,38).

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

3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 557.61 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58352836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).