3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]butyl]benzoyl]amino]propanoic acid

C29H31F2N3O4 — CID 71242999

About 3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]butyl]benzoyl]amino]propanoic acid

3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 71242999) has the molecular formula C29H31F2N3O4 and a molecular weight of 523.58 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]butyl]benzoyl]amino]propanoic acid
• PubChem CID: 71242999
• Molecular Formula: C29H31F2N3O4
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.23
• IUPAC Name: 3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]butyl]benzoyl]amino]propanoic acid
• SMILES: CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(F)c2F)=NC12CC=CC(C)C2
• InChI: InChI=1S/C29H31F2N3O4/c1-3-6-23(19-10-12-20(13-11-19)27(37)32-16-14-24(35)36)34-28(38)26(21-8-4-9-22(30)25(21)31)33-29(34)15-5-7-18(2)17-29/h4-5,7-13,18,23H,3,6,14-17H2,1-2H3,(H,32,37)(H,35,36)/t18?,23-,29?/m1/s1
• InChIKey: QUDRJBORWQBEHJ-QJUVGZFRSA-N
• XLogP: 5.02
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]butyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]butyl]benzoyl]amino]propanoic acid (CID 71242999) is 3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]butyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]butyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]butyl]benzoyl]amino]propanoic acid is CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(F)c2F)=NC12CC=CC(C)C2.

What is the InChIKey of 3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]butyl]benzoyl]amino]propanoic acid?

The InChIKey is QUDRJBORWQBEHJ-QJUVGZFRSA-N. The full InChI is InChI=1S/C29H31F2N3O4/c1-3-6-23(19-10-12-20(13-11-19)27(37)32-16-14-24(35)36)34-28(38)26(21-8-4-9-22(30)25(21)31)33-29(34)15-5-7-18(2)17-29/h4-5,7-13,18,23H,3,6,14-17H2,1-2H3,(H,32,37)(H,35,36)/t18?,23-,29?/m1/s1.

What are the key properties of 3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]butyl]benzoyl]amino]propanoic acid?

3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 523.58 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]deca-1,8-dien-4-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 71242999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).