3-[[4-[1-[2-(3-chloro-5-methylphenyl)-8-(3-methylbutyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid

C36H49ClN4O4 — CID 123159527

About 3-[[4-[1-[2-(3-chloro-5-methylphenyl)-8-(3-methylbutyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid

3-[[4-[1-[2-(3-chloro-5-methylphenyl)-8-(3-methylbutyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid (PubChem CID 123159527) has the molecular formula C36H49ClN4O4 and a molecular weight of 637.27 g/mol. Its IUPAC name is 3-[[4-[1-[2-(3-chloro-5-methylphenyl)-8-(3-methylbutyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[2-(3-chloro-5-methylphenyl)-8-(3-methylbutyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
• PubChem CID: 123159527
• Molecular Formula: C36H49ClN4O4
• Molecular Weight: 637.27 g/mol
• Exact Mass: 636.34
• IUPAC Name: 3-[[4-[1-[2-(3-chloro-5-methylphenyl)-8-(3-methylbutyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
• SMILES: Cc1cc(Cl)cc(C2=NC3(CCN(CCC(C)C)CC3)N(C(CCC(C)(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)C2=O)c1
• InChI: InChI=1S/C36H49ClN4O4/c1-24(2)13-18-40-19-15-36(16-20-40)39-32(28-21-25(3)22-29(37)23-28)34(45)41(36)30(11-14-35(4,5)6)26-7-9-27(10-8-26)33(44)38-17-12-31(42)43/h7-10,21-24,30H,11-20H2,1-6H3,(H,38,44)(H,42,43)
• InChIKey: NDHXSVINWOOKHX-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 102.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.27
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[2-(3-chloro-5-methylphenyl)-8-(3-methylbutyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[1-[2-(3-chloro-5-methylphenyl)-8-(3-methylbutyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid (CID 123159527) is 3-[[4-[1-[2-(3-chloro-5-methylphenyl)-8-(3-methylbutyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[1-[2-(3-chloro-5-methylphenyl)-8-(3-methylbutyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[1-[2-(3-chloro-5-methylphenyl)-8-(3-methylbutyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid is Cc1cc(Cl)cc(C2=NC3(CCN(CCC(C)C)CC3)N(C(CCC(C)(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)C2=O)c1.

What is the InChIKey of 3-[[4-[1-[2-(3-chloro-5-methylphenyl)-8-(3-methylbutyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?

The InChIKey is NDHXSVINWOOKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49ClN4O4/c1-24(2)13-18-40-19-15-36(16-20-40)39-32(28-21-25(3)22-29(37)23-28)34(45)41(36)30(11-14-35(4,5)6)26-7-9-27(10-8-26)33(44)38-17-12-31(42)43/h7-10,21-24,30H,11-20H2,1-6H3,(H,38,44)(H,42,43).

What are the key properties of 3-[[4-[1-[2-(3-chloro-5-methylphenyl)-8-(3-methylbutyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?

3-[[4-[1-[2-(3-chloro-5-methylphenyl)-8-(3-methylbutyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid has a molecular weight of 637.27 g/mol, XLogP of 6.89, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[2-(3-chloro-5-methylphenyl)-8-(3-methylbutyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 123159527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).