3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]propanoic acid

C31H38F3N3O5 — CID 10099927

About 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]propanoic acid

3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 10099927) has the molecular formula C31H38F3N3O5 and a molecular weight of 589.66 g/mol. Its IUPAC name is 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 10099927
• Molecular Formula: C31H38F3N3O5
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.28
• IUPAC Name: 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]propanoic acid
• SMILES: CC(C)(C)C1CCC2(CC1)CCN(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
• InChI: InChI=1S/C31H38F3N3O5/c1-29(2,3)23-12-15-30(16-13-23)17-19-36(24-8-10-25(11-9-24)42-31(32,33)34)28(41)37(30)20-21-4-6-22(7-5-21)27(40)35-18-14-26(38)39/h4-11,23H,12-20H2,1-3H3,(H,35,40)(H,38,39)
• InChIKey: QDDBXFCWDQKYJE-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 99.18 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	589.66
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]propanoic acid (CID 10099927) is 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC2(CC1)CCN(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1.

What is the InChIKey of 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]propanoic acid?

The InChIKey is QDDBXFCWDQKYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N3O5/c1-29(2,3)23-12-15-30(16-13-23)17-19-36(24-8-10-25(11-9-24)42-31(32,33)34)28(41)37(30)20-21-4-6-22(7-5-21)27(40)35-18-14-26(38)39/h4-11,23H,12-20H2,1-3H3,(H,35,40)(H,38,39).

What are the key properties of 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 589.66 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10099927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).