5-[8-[4-(dimethylamino)-4-oxo-3,3-diphenylbutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]pentanoic acid

C36H44N4O4 — CID 10461152

About 5-[8-[4-(dimethylamino)-4-oxo-3,3-diphenylbutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]pentanoic acid

5-[8-[4-(dimethylamino)-4-oxo-3,3-diphenylbutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]pentanoic acid (PubChem CID 10461152) has the molecular formula C36H44N4O4 and a molecular weight of 596.77 g/mol. Its IUPAC name is 5-[8-[4-(dimethylamino)-4-oxo-3,3-diphenylbutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[8-[4-(dimethylamino)-4-oxo-3,3-diphenylbutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]pentanoic acid
• PubChem CID: 10461152
• Molecular Formula: C36H44N4O4
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.34
• IUPAC Name: 5-[8-[4-(dimethylamino)-4-oxo-3,3-diphenylbutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]pentanoic acid
• SMILES: CN(C)C(=O)C(CCN1CCC2(CC1)C(=O)N(CCCCC(=O)O)CN2c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H44N4O4/c1-37(2)34(44)36(29-14-6-3-7-15-29,30-16-8-4-9-17-30)23-27-38-25-21-35(22-26-38)33(43)39(24-13-12-20-32(41)42)28-40(35)31-18-10-5-11-19-31/h3-11,14-19H,12-13,20-28H2,1-2H3,(H,41,42)
• InChIKey: MHOMDBVBMCHNIG-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 84.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[8-[4-(dimethylamino)-4-oxo-3,3-diphenylbutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]pentanoic acid?

The IUPAC name of 5-[8-[4-(dimethylamino)-4-oxo-3,3-diphenylbutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]pentanoic acid (CID 10461152) is 5-[8-[4-(dimethylamino)-4-oxo-3,3-diphenylbutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]pentanoic acid.

What is the SMILES notation for 5-[8-[4-(dimethylamino)-4-oxo-3,3-diphenylbutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]pentanoic acid?

The canonical SMILES for 5-[8-[4-(dimethylamino)-4-oxo-3,3-diphenylbutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]pentanoic acid is CN(C)C(=O)C(CCN1CCC2(CC1)C(=O)N(CCCCC(=O)O)CN2c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 5-[8-[4-(dimethylamino)-4-oxo-3,3-diphenylbutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]pentanoic acid?

The InChIKey is MHOMDBVBMCHNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O4/c1-37(2)34(44)36(29-14-6-3-7-15-29,30-16-8-4-9-17-30)23-27-38-25-21-35(22-26-38)33(43)39(24-13-12-20-32(41)42)28-40(35)31-18-10-5-11-19-31/h3-11,14-19H,12-13,20-28H2,1-2H3,(H,41,42).

What are the key properties of 5-[8-[4-(dimethylamino)-4-oxo-3,3-diphenylbutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]pentanoic acid?

5-[8-[4-(dimethylamino)-4-oxo-3,3-diphenylbutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]pentanoic acid has a molecular weight of 596.77 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-[4-(dimethylamino)-4-oxo-3,3-diphenylbutyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]pentanoic acid is sourced from PubChem (CID 10461152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).