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

C34H44ClN3O4 — CID 76730607

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

3-[[4-[1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoyl]amino]propanoic acid (PubChem CID 76730607) has the molecular formula C34H44ClN3O4 and a molecular weight of 594.20 g/mol. Its IUPAC name is 3-[[4-[1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoyl]amino]propanoic acid
• PubChem CID: 76730607
• Molecular Formula: C34H44ClN3O4
• Molecular Weight: 594.20 g/mol
• Exact Mass: 593.30
• IUPAC Name: 3-[[4-[1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoyl]amino]propanoic acid
• SMILES: CC(C)CCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(Cl)c2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C34H44ClN3O4/c1-22(2)9-14-28(23-10-12-24(13-11-23)31(41)36-20-17-29(39)40)38-32(42)30(25-7-6-8-27(35)21-25)37-34(38)18-15-26(16-19-34)33(3,4)5/h6-8,10-13,21-22,26,28H,9,14-20H2,1-5H3,(H,36,41)(H,39,40)
• InChIKey: GVXKJUZSBDWXLT-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.20
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoyl]amino]propanoic acid (CID 76730607) is 3-[[4-[1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoyl]amino]propanoic acid is CC(C)CCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(Cl)c2)=NC12CCC(C(C)(C)C)CC2.

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

The InChIKey is GVXKJUZSBDWXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44ClN3O4/c1-22(2)9-14-28(23-10-12-24(13-11-23)31(41)36-20-17-29(39)40)38-32(42)30(25-7-6-8-27(35)21-25)37-34(38)18-15-26(16-19-34)33(3,4)5/h6-8,10-13,21-22,26,28H,9,14-20H2,1-5H3,(H,36,41)(H,39,40).

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

3-[[4-[1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoyl]amino]propanoic acid has a molecular weight of 594.20 g/mol, XLogP of 7.29, 10 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-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 76730607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).