3-[[5-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(2,5-dimethylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid

C28H36N6O4 — CID 23822380

About 3-[[5-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(2,5-dimethylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid

3-[[5-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(2,5-dimethylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid (PubChem CID 23822380) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is 3-[[5-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(2,5-dimethylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(2,5-dimethylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid
• PubChem CID: 23822380
• Molecular Formula: C28H36N6O4
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.28
• IUPAC Name: 3-[[5-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(2,5-dimethylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid
• SMILES: Cc1ccc(C)c(Cn2cnc3c2CN(C(=O)c2cc(C(C)(C)C)nn2C)C(C(=O)NCCC(=O)O)C3)c1
• InChI: InChI=1S/C28H36N6O4/c1-17-7-8-18(2)19(11-17)14-33-16-30-20-12-21(26(37)29-10-9-25(35)36)34(15-23(20)33)27(38)22-13-24(28(3,4)5)31-32(22)6/h7-8,11,13,16,21H,9-10,12,14-15H2,1-6H3,(H,29,37)(H,35,36)
• InChIKey: AJEWWSAROMDLGI-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 122.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(2,5-dimethylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[5-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(2,5-dimethylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid (CID 23822380) is 3-[[5-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(2,5-dimethylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(2,5-dimethylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[5-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(2,5-dimethylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid is Cc1ccc(C)c(Cn2cnc3c2CN(C(=O)c2cc(C(C)(C)C)nn2C)C(C(=O)NCCC(=O)O)C3)c1.

What is the InChIKey of 3-[[5-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(2,5-dimethylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid?

The InChIKey is AJEWWSAROMDLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-17-7-8-18(2)19(11-17)14-33-16-30-20-12-21(26(37)29-10-9-25(35)36)34(15-23(20)33)27(38)22-13-24(28(3,4)5)31-32(22)6/h7-8,11,13,16,21H,9-10,12,14-15H2,1-6H3,(H,29,37)(H,35,36).

What are the key properties of 3-[[5-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(2,5-dimethylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid?

3-[[5-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(2,5-dimethylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid has a molecular weight of 520.63 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-[(2,5-dimethylphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23822380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).