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

C31H36F3N3O5 — CID 58352821

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

3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 58352821) has the molecular formula C31H36F3N3O5 and a molecular weight of 587.64 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 58352821
• Molecular Formula: C31H36F3N3O5
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.26
• IUPAC Name: 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
• SMILES: C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(OC(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C31H36F3N3O5/c1-19(20-5-7-22(8-6-20)27(40)35-18-15-25(38)39)37-28(41)26(21-9-11-24(12-10-21)42-31(32,33)34)36-30(37)16-13-23(14-17-30)29(2,3)4/h5-12,19,23H,13-18H2,1-4H3,(H,35,40)(H,38,39)/t19-,23?,30?/m1/s1
• InChIKey: DVDHHKSQHIFYBY-FVXHTOHKSA-N
• XLogP: 6.11
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid (CID 58352821) is 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(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-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid is C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(OC(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2.

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

The InChIKey is DVDHHKSQHIFYBY-FVXHTOHKSA-N. The full InChI is InChI=1S/C31H36F3N3O5/c1-19(20-5-7-22(8-6-20)27(40)35-18-15-25(38)39)37-28(41)26(21-9-11-24(12-10-21)42-31(32,33)34)36-30(37)16-13-23(14-17-30)29(2,3)4/h5-12,19,23H,13-18H2,1-4H3,(H,35,40)(H,38,39)/t19-,23?,30?/m1/s1.

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

3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(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 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58352821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).