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

C29H33Cl2N3O4 — CID 58353132

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

3-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 58353132) has the molecular formula C29H33Cl2N3O4 and a molecular weight of 558.51 g/mol. Its IUPAC name is 3-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 58353132
• Molecular Formula: C29H33Cl2N3O4
• Molecular Weight: 558.51 g/mol
• Exact Mass: 557.18
• IUPAC Name: 3-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid
• SMILES: CC(C)(C)C1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
• InChI: InChI=1S/C29H33Cl2N3O4/c1-28(2,3)21-8-11-29(12-9-21)33-25(20-14-22(30)16-23(31)15-20)27(38)34(29)17-18-4-6-19(7-5-18)26(37)32-13-10-24(35)36/h4-7,14-16,21H,8-13,17H2,1-3H3,(H,32,37)(H,35,36)
• InChIKey: YZNLHMBZCSQAFM-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid (CID 58353132) is 3-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1.

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

The InChIKey is YZNLHMBZCSQAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4/c1-28(2,3)21-8-11-29(12-9-21)33-25(20-14-22(30)16-23(31)15-20)27(38)34(29)17-18-4-6-19(7-5-18)26(37)32-13-10-24(35)36/h4-7,14-16,21H,8-13,17H2,1-3H3,(H,32,37)(H,35,36).

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

3-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 558.51 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58353132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).