3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]propanoic acid

C34H43Cl2N3O4 — CID 76730276

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

3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]propanoic acid (PubChem CID 76730276) has the molecular formula C34H43Cl2N3O4 and a molecular weight of 628.64 g/mol. Its IUPAC name is 3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]propanoic acid
• PubChem CID: 76730276
• Molecular Formula: C34H43Cl2N3O4
• Molecular Weight: 628.64 g/mol
• Exact Mass: 627.26
• IUPAC Name: 3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]propanoic acid
• SMILES: CCCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C34H43Cl2N3O4/c1-5-6-7-8-28(22-9-11-23(12-10-22)31(42)37-18-15-29(40)41)39-32(43)30(24-19-26(35)21-27(36)20-24)38-34(39)16-13-25(14-17-34)33(2,3)4/h9-12,19-21,25,28H,5-8,13-18H2,1-4H3,(H,37,42)(H,40,41)
• InChIKey: CZWMIMRFBFWNAI-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.64
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]propanoic acid (CID 76730276) is 3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]propanoic acid is CCCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2.

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

The InChIKey is CZWMIMRFBFWNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43Cl2N3O4/c1-5-6-7-8-28(22-9-11-23(12-10-22)31(42)37-18-15-29(40)41)39-32(43)30(24-19-26(35)21-27(36)20-24)38-34(39)16-13-25(14-17-34)33(2,3)4/h9-12,19-21,25,28H,5-8,13-18H2,1-4H3,(H,37,42)(H,40,41).

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

3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]propanoic acid has a molecular weight of 628.64 g/mol, XLogP of 8.08, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 76730276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).