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

C32H38F3N3O5 — CID 45380335

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

3-[[4-[(1R)-1-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 45380335) has the molecular formula C32H38F3N3O5 and a molecular weight of 601.67 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1R)-1-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
• PubChem CID: 45380335
• Molecular Formula: C32H38F3N3O5
• Molecular Weight: 601.67 g/mol
• Exact Mass: 601.28
• IUPAC Name: 3-[[4-[(1R)-1-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
• SMILES: CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(OC(F)(F)F)c2)=NC12CCC(C(C)C)CC2
• InChI: InChI=1S/C32H38F3N3O5/c1-4-6-26(22-9-11-23(12-10-22)29(41)36-18-15-27(39)40)38-30(42)28(24-7-5-8-25(19-24)43-32(33,34)35)37-31(38)16-13-21(14-17-31)20(2)3/h5,7-12,19-21,26H,4,6,13-18H2,1-3H3,(H,36,41)(H,39,40)/t21?,26-,31?/m1/s1
• InChIKey: UTPDOICXRUMEGU-QELVBJRFSA-N
• XLogP: 6.50
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.67
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[(1R)-1-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid (CID 45380335) is 3-[[4-[(1R)-1-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[(1R)-1-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid is CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(OC(F)(F)F)c2)=NC12CCC(C(C)C)CC2.

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

The InChIKey is UTPDOICXRUMEGU-QELVBJRFSA-N. The full InChI is InChI=1S/C32H38F3N3O5/c1-4-6-26(22-9-11-23(12-10-22)29(41)36-18-15-27(39)40)38-30(42)28(24-7-5-8-25(19-24)43-32(33,34)35)37-31(38)16-13-21(14-17-31)20(2)3/h5,7-12,19-21,26H,4,6,13-18H2,1-3H3,(H,36,41)(H,39,40)/t21?,26-,31?/m1/s1.

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

3-[[4-[(1R)-1-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 601.67 g/mol, XLogP of 6.50, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1R)-1-[3-oxo-8-propan-2-yl-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 45380335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).