3-[[4-[2-[(Z)-N'-[amino-[2-(2-nitrooxyethoxy)ethoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid

C27H32ClN7O8 — CID 143266487

About 3-[[4-[2-[(Z)-N'-[amino-[2-(2-nitrooxyethoxy)ethoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid

3-[[4-[2-[(Z)-N'-[amino-[2-(2-nitrooxyethoxy)ethoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid (PubChem CID 143266487) has the molecular formula C27H32ClN7O8 and a molecular weight of 618.05 g/mol. Its IUPAC name is 3-[[4-[2-[(Z)-N'-[amino-[2-(2-nitrooxyethoxy)ethoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[(Z)-N'-[amino-[2-(2-nitrooxyethoxy)ethoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
• PubChem CID: 143266487
• Molecular Formula: C27H32ClN7O8
• Molecular Weight: 618.05 g/mol
• Exact Mass: 617.20
• IUPAC Name: 3-[[4-[2-[(Z)-N'-[amino-[2-(2-nitrooxyethoxy)ethoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
• SMILES: CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2/C(N)=N/N(N)C(=O)OCCOCCO[N+](=O)[O-])cc1
• InChI: InChI=1S/C27H32ClN7O8/c1-2-3-8-22-31-24(28)23(26(36)37)33(22)17-18-9-11-19(12-10-18)20-6-4-5-7-21(20)25(29)32-34(30)27(38)42-15-13-41-14-16-43-35(39)40/h4-7,9-12H,2-3,8,13-17,30H2,1H3,(H2,29,32)(H,36,37)
• InChIKey: UOLCSZLDOQQNSM-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 210.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.05
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[(Z)-N'-[amino-[2-(2-nitrooxyethoxy)ethoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid?

The IUPAC name of 3-[[4-[2-[(Z)-N'-[amino-[2-(2-nitrooxyethoxy)ethoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid (CID 143266487) is 3-[[4-[2-[(Z)-N'-[amino-[2-(2-nitrooxyethoxy)ethoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid.

What is the SMILES notation for 3-[[4-[2-[(Z)-N'-[amino-[2-(2-nitrooxyethoxy)ethoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid?

The canonical SMILES for 3-[[4-[2-[(Z)-N'-[amino-[2-(2-nitrooxyethoxy)ethoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid is CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2/C(N)=N/N(N)C(=O)OCCOCCO[N+](=O)[O-])cc1.

What is the InChIKey of 3-[[4-[2-[(Z)-N'-[amino-[2-(2-nitrooxyethoxy)ethoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid?

The InChIKey is UOLCSZLDOQQNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O8/c1-2-3-8-22-31-24(28)23(26(36)37)33(22)17-18-9-11-19(12-10-18)20-6-4-5-7-21(20)25(29)32-34(30)27(38)42-15-13-41-14-16-43-35(39)40/h4-7,9-12H,2-3,8,13-17,30H2,1H3,(H2,29,32)(H,36,37).

What are the key properties of 3-[[4-[2-[(Z)-N'-[amino-[2-(2-nitrooxyethoxy)ethoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid?

3-[[4-[2-[(Z)-N'-[amino-[2-(2-nitrooxyethoxy)ethoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid has a molecular weight of 618.05 g/mol, XLogP of 3.45, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[(Z)-N'-[amino-[2-(2-nitrooxyethoxy)ethoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid is sourced from PubChem (CID 143266487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).