3-[[4-[1-[2-(3,5-dichlorophenyl)-7,8-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid

C29H33Cl2N3O4 — CID 76730402

About 3-[[4-[1-[2-(3,5-dichlorophenyl)-7,8-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid

3-[[4-[1-[2-(3,5-dichlorophenyl)-7,8-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid (PubChem CID 76730402) has the molecular formula C29H33Cl2N3O4 and a molecular weight of 558.51 g/mol. Its IUPAC name is 3-[[4-[1-[2-(3,5-dichlorophenyl)-7,8-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[2-(3,5-dichlorophenyl)-7,8-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid
• PubChem CID: 76730402
• Molecular Formula: C29H33Cl2N3O4
• Molecular Weight: 558.51 g/mol
• Exact Mass: 557.18
• IUPAC Name: 3-[[4-[1-[2-(3,5-dichlorophenyl)-7,8-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid
• SMILES: CCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C)C(C)C2
• InChI: InChI=1S/C29H33Cl2N3O4/c1-4-24(19-5-7-20(8-6-19)27(37)32-12-10-25(35)36)34-28(38)26(21-13-22(30)15-23(31)14-21)33-29(34)11-9-17(2)18(3)16-29/h5-8,13-15,17-18,24H,4,9-12,16H2,1-3H3,(H,32,37)(H,35,36)
• InChIKey: DMFWJLZMYBDNHQ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[2-(3,5-dichlorophenyl)-7,8-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-[2-(3,5-dichlorophenyl)-7,8-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid (CID 76730402) is 3-[[4-[1-[2-(3,5-dichlorophenyl)-7,8-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-[2-(3,5-dichlorophenyl)-7,8-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-[2-(3,5-dichlorophenyl)-7,8-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid is CCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C)C(C)C2.

What is the InChIKey of 3-[[4-[1-[2-(3,5-dichlorophenyl)-7,8-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid?

The InChIKey is DMFWJLZMYBDNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4/c1-4-24(19-5-7-20(8-6-19)27(37)32-12-10-25(35)36)34-28(38)26(21-13-22(30)15-23(31)14-21)33-29(34)11-9-17(2)18(3)16-29/h5-8,13-15,17-18,24H,4,9-12,16H2,1-3H3,(H,32,37)(H,35,36).

What are the key properties of 3-[[4-[1-[2-(3,5-dichlorophenyl)-7,8-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid?

3-[[4-[1-[2-(3,5-dichlorophenyl)-7,8-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid has a molecular weight of 558.51 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[2-(3,5-dichlorophenyl)-7,8-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 76730402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).