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

C29H30ClF2N5O6 — CID 156807518

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

4-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]butanoic acid (PubChem CID 156807518) has the molecular formula C29H30ClF2N5O6 and a molecular weight of 618.04 g/mol. Its IUPAC name is 4-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]butanoic acid
• PubChem CID: 156807518
• Molecular Formula: C29H30ClF2N5O6
• Molecular Weight: 618.04 g/mol
• Exact Mass: 617.19
• IUPAC Name: 4-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]butanoic acid
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)NCCCC(=O)O)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C29H30ClF2N5O6/c1-36-21(19-7-8-22(43-2)25(32)24(19)31)15-34-26(36)28(41)35-17-5-6-18(20(30)14-17)29(42)37-12-9-16(10-13-37)27(40)33-11-3-4-23(38)39/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,33,40)(H,35,41)(H,38,39)
• InChIKey: ZOAQCFOGGMNWRO-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 142.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.04
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]butanoic acid (CID 156807518) is 4-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]butanoic acid.

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

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

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

The InChIKey is ZOAQCFOGGMNWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N5O6/c1-36-21(19-7-8-22(43-2)25(32)24(19)31)15-34-26(36)28(41)35-17-5-6-18(20(30)14-17)29(42)37-12-9-16(10-13-37)27(40)33-11-3-4-23(38)39/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,33,40)(H,35,41)(H,38,39).

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

4-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]butanoic acid has a molecular weight of 618.04 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 156807518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).