2-[4-[[methyl-[5-[methyl-(3-methylphenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid

C25H32N4O5S — CID 69316854

About 2-[4-[[methyl-[5-[methyl-(3-methylphenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid

2-[4-[[methyl-[5-[methyl-(3-methylphenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (PubChem CID 69316854) has the molecular formula C25H32N4O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is 2-[4-[[methyl-[5-[methyl-(3-methylphenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[methyl-[5-[methyl-(3-methylphenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
• PubChem CID: 69316854
• Molecular Formula: C25H32N4O5S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.21
• IUPAC Name: 2-[4-[[methyl-[5-[methyl-(3-methylphenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
• SMILES: Cc1cccc(S(=O)(=O)N(C)CCCCC(=O)N(C)Cc2ccc(C3=NCCN3C(=O)O)cc2)c1
• InChI: InChI=1S/C25H32N4O5S/c1-19-7-6-8-22(17-19)35(33,34)28(3)15-5-4-9-23(30)27(2)18-20-10-12-21(13-11-20)24-26-14-16-29(24)25(31)32/h6-8,10-13,17H,4-5,9,14-16,18H2,1-3H3,(H,31,32)
• InChIKey: QADSPQQANMLPRM-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 110.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	3.18
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 2-[4-[[methyl-[5-[methyl-(3-methylphenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?

The IUPAC name of 2-[4-[[methyl-[5-[methyl-(3-methylphenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (CID 69316854) is 2-[4-[[methyl-[5-[methyl-(3-methylphenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

What is the SMILES notation for 2-[4-[[methyl-[5-[methyl-(3-methylphenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?

The canonical SMILES for 2-[4-[[methyl-[5-[methyl-(3-methylphenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is Cc1cccc(S(=O)(=O)N(C)CCCCC(=O)N(C)Cc2ccc(C3=NCCN3C(=O)O)cc2)c1.

What is the InChIKey of 2-[4-[[methyl-[5-[methyl-(3-methylphenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?

The InChIKey is QADSPQQANMLPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5S/c1-19-7-6-8-22(17-19)35(33,34)28(3)15-5-4-9-23(30)27(2)18-20-10-12-21(13-11-20)24-26-14-16-29(24)25(31)32/h6-8,10-13,17H,4-5,9,14-16,18H2,1-3H3,(H,31,32).

What are the key properties of 2-[4-[[methyl-[5-[methyl-(3-methylphenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?

2-[4-[[methyl-[5-[methyl-(3-methylphenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid has a molecular weight of 500.62 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[methyl-[5-[methyl-(3-methylphenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is sourced from PubChem (CID 69316854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).