tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide

C22H43IN6O2 — CID 109412261

About tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide

tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide (PubChem CID 109412261) has the molecular formula C22H43IN6O2 and a molecular weight of 550.53 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
• PubChem CID: 109412261
• Molecular Formula: C22H43IN6O2
• Molecular Weight: 550.53 g/mol
• Exact Mass: 550.25
• IUPAC Name: tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
• SMILES: C/N=C(/NCc1nccn1CC(C)C)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I
• InChI: InChI=1S/C22H42N6O2.HI/c1-16(2)15-28-13-11-24-19(28)14-25-20(23-8)27(9)12-10-18(17(3)4)26-21(29)30-22(5,6)7;/h11,13,16-18H,10,12,14-15H2,1-9H3,(H,23,25)(H,26,29);1H
• InChIKey: RQYJAKQMEHBAKK-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.53
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide (CID 109412261) is tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide is C/N=C(/NCc1nccn1CC(C)C)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I.

What is the InChIKey of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?

The InChIKey is RQYJAKQMEHBAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6O2.HI/c1-16(2)15-28-13-11-24-19(28)14-25-20(23-8)27(9)12-10-18(17(3)4)26-21(29)30-22(5,6)7;/h11,13,16-18H,10,12,14-15H2,1-9H3,(H,23,25)(H,26,29);1H.

What are the key properties of tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide?

tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide has a molecular weight of 550.53 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 109412261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).