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

C33H41Cl2N3O4 — CID 70900325

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

3-[[4-[1-[2-(3,4-dichlorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 70900325) has the molecular formula C33H41Cl2N3O4 and a molecular weight of 614.61 g/mol. Its IUPAC name is 3-[[4-[1-[2-(3,4-dichlorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[2-(3,4-dichlorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
• PubChem CID: 70900325
• Molecular Formula: C33H41Cl2N3O4
• Molecular Weight: 614.61 g/mol
• Exact Mass: 613.25
• IUPAC Name: 3-[[4-[1-[2-(3,4-dichlorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
• SMILES: CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(Cl)c(Cl)c2)=NC12CCC(C(C)(C)CC)CC2
• InChI: InChI=1S/C33H41Cl2N3O4/c1-5-7-27(21-8-10-22(11-9-21)30(41)36-19-16-28(39)40)38-31(42)29(23-12-13-25(34)26(35)20-23)37-33(38)17-14-24(15-18-33)32(3,4)6-2/h8-13,20,24,27H,5-7,14-19H2,1-4H3,(H,36,41)(H,39,40)
• InChIKey: AFUFWIZBCWYFEV-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.61
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[1-[2-(3,4-dichlorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid (CID 70900325) is 3-[[4-[1-[2-(3,4-dichlorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[1-[2-(3,4-dichlorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(Cl)c(Cl)c2)=NC12CCC(C(C)(C)CC)CC2.

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

The InChIKey is AFUFWIZBCWYFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41Cl2N3O4/c1-5-7-27(21-8-10-22(11-9-21)30(41)36-19-16-28(39)40)38-31(42)29(23-12-13-25(34)26(35)20-23)37-33(38)17-14-24(15-18-33)32(3,4)6-2/h8-13,20,24,27H,5-7,14-19H2,1-4H3,(H,36,41)(H,39,40).

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

3-[[4-[1-[2-(3,4-dichlorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 614.61 g/mol, XLogP of 7.69, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[2-(3,4-dichlorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 70900325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).