3-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]propanoic acid

C28H28ClF2N5O6 — CID 156807853

About 3-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]propanoic acid

3-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 156807853) has the molecular formula C28H28ClF2N5O6 and a molecular weight of 604.01 g/mol. Its IUPAC name is 3-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 156807853
• Molecular Formula: C28H28ClF2N5O6
• Molecular Weight: 604.01 g/mol
• Exact Mass: 603.17
• IUPAC Name: 3-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]propanoic acid
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)NCCC(=O)O)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C28H28ClF2N5O6/c1-35-20(18-5-6-21(42-2)24(31)23(18)30)14-33-25(35)27(40)34-16-3-4-17(19(29)13-16)28(41)36-11-8-15(9-12-36)26(39)32-10-7-22(37)38/h3-6,13-15H,7-12H2,1-2H3,(H,32,39)(H,34,40)(H,37,38)
• InChIKey: AIZMWHNUSSCQPJ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 142.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.01
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]propanoic acid (CID 156807853) is 3-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]propanoic acid is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)NCCC(=O)O)CC4)c(Cl)c3)n2C)c(F)c1F.

What is the InChIKey of 3-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]propanoic acid?

The InChIKey is AIZMWHNUSSCQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N5O6/c1-35-20(18-5-6-21(42-2)24(31)23(18)30)14-33-25(35)27(40)34-16-3-4-17(19(29)13-16)28(41)36-11-8-15(9-12-36)26(39)32-10-7-22(37)38/h3-6,13-15H,7-12H2,1-2H3,(H,32,39)(H,34,40)(H,37,38).

What are the key properties of 3-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]propanoic acid?

3-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 604.01 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 156807853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).