4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylic acid

C33H34N6O5 — CID 22466846

About 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylic acid

4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylic acid (PubChem CID 22466846) has the molecular formula C33H34N6O5 and a molecular weight of 594.67 g/mol. Its IUPAC name is 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylic acid
• PubChem CID: 22466846
• Molecular Formula: C33H34N6O5
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.26
• IUPAC Name: 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylic acid
• SMILES: CC1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccc(C(=O)N2CCN(C(=O)O)CC2)cc1
• InChI: InChI=1S/C33H34N6O5/c1-33(28-9-4-7-25-6-2-3-8-27(25)28)30(41)38(16-5-15-35-17-14-34-23-35)31(42)39(33)22-24-10-12-26(13-11-24)29(40)36-18-20-37(21-19-36)32(43)44/h2-4,6-14,17,23H,5,15-16,18-22H2,1H3,(H,43,44)
• InChIKey: CWGCODQMCPQJNY-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 119.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylic acid (CID 22466846) is 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylic acid is CC1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccc(C(=O)N2CCN(C(=O)O)CC2)cc1.

What is the InChIKey of 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylic acid?

The InChIKey is CWGCODQMCPQJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O5/c1-33(28-9-4-7-25-6-2-3-8-27(25)28)30(41)38(16-5-15-35-17-14-34-23-35)31(42)39(33)22-24-10-12-26(13-11-24)29(40)36-18-20-37(21-19-36)32(43)44/h2-4,6-14,17,23H,5,15-16,18-22H2,1H3,(H,43,44).

What are the key properties of 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylic acid?

4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylic acid has a molecular weight of 594.67 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]benzoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 22466846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).