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

C36H47Cl2N3O4 — CID 53469821

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

4-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid (PubChem CID 53469821) has the molecular formula C36H47Cl2N3O4 and a molecular weight of 656.70 g/mol. Its IUPAC name is 4-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid
• PubChem CID: 53469821
• Molecular Formula: C36H47Cl2N3O4
• Molecular Weight: 656.70 g/mol
• Exact Mass: 655.29
• IUPAC Name: 4-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid
• SMILES: CC(C)(C)CC[C@H](c1ccc(C(=O)NCCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C36H47Cl2N3O4/c1-34(2,3)16-15-29(23-9-11-24(12-10-23)32(44)39-19-7-8-30(42)43)41-33(45)31(25-20-27(37)22-28(38)21-25)40-36(41)17-13-26(14-18-36)35(4,5)6/h9-12,20-22,26,29H,7-8,13-19H2,1-6H3,(H,39,44)(H,42,43)/t26?,29-,36?/m1/s1
• InChIKey: HYLCQUYHDANSLY-LKTHNQMQSA-N
• XLogP: 8.72
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.70
LogP ≤ 5	8.72
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 4-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid?

The IUPAC name of 4-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid (CID 53469821) is 4-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid.

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

The canonical SMILES for 4-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid is CC(C)(C)CC[C@H](c1ccc(C(=O)NCCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2.

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

The InChIKey is HYLCQUYHDANSLY-LKTHNQMQSA-N. The full InChI is InChI=1S/C36H47Cl2N3O4/c1-34(2,3)16-15-29(23-9-11-24(12-10-23)32(44)39-19-7-8-30(42)43)41-33(45)31(25-20-27(37)22-28(38)21-25)40-36(41)17-13-26(14-18-36)35(4,5)6/h9-12,20-22,26,29H,7-8,13-19H2,1-6H3,(H,39,44)(H,42,43)/t26?,29-,36?/m1/s1.

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

4-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid has a molecular weight of 656.70 g/mol, XLogP of 8.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 53469821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).