tert-butyl N-[1-[[N-[2-(4-acetamidophenyl)ethyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide

C24H42IN5O3 — CID 109412146

About tert-butyl N-[1-[[N-[2-(4-acetamidophenyl)ethyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide

tert-butyl N-[1-[[N-[2-(4-acetamidophenyl)ethyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide (PubChem CID 109412146) has the molecular formula C24H42IN5O3 and a molecular weight of 575.54 g/mol. Its IUPAC name is tert-butyl N-[1-[[N-[2-(4-acetamidophenyl)ethyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[N-[2-(4-acetamidophenyl)ethyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
• PubChem CID: 109412146
• Molecular Formula: C24H42IN5O3
• Molecular Weight: 575.54 g/mol
• Exact Mass: 575.23
• IUPAC Name: tert-butyl N-[1-[[N-[2-(4-acetamidophenyl)ethyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
• SMILES: C/N=C(/NCCc1ccc(NC(C)=O)cc1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I
• InChI: InChI=1S/C24H41N5O3.HI/c1-17(2)21(28-23(31)32-24(4,5)6)14-16-29(8)22(25-7)26-15-13-19-9-11-20(12-10-19)27-18(3)30;/h9-12,17,21H,13-16H2,1-8H3,(H,25,26)(H,27,30)(H,28,31);1H
• InChIKey: JUOCDECUVZQQPX-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 95.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.54
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[1-[[N-[2-(4-acetamidophenyl)ethyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[1-[[N-[2-(4-acetamidophenyl)ethyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide (CID 109412146) is tert-butyl N-[1-[[N-[2-(4-acetamidophenyl)ethyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[1-[[N-[2-(4-acetamidophenyl)ethyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[1-[[N-[2-(4-acetamidophenyl)ethyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide is C/N=C(/NCCc1ccc(NC(C)=O)cc1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I.

What is the InChIKey of tert-butyl N-[1-[[N-[2-(4-acetamidophenyl)ethyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?

The InChIKey is JUOCDECUVZQQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O3.HI/c1-17(2)21(28-23(31)32-24(4,5)6)14-16-29(8)22(25-7)26-15-13-19-9-11-20(12-10-19)27-18(3)30;/h9-12,17,21H,13-16H2,1-8H3,(H,25,26)(H,27,30)(H,28,31);1H.

What are the key properties of tert-butyl N-[1-[[N-[2-(4-acetamidophenyl)ethyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?

tert-butyl N-[1-[[N-[2-(4-acetamidophenyl)ethyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide has a molecular weight of 575.54 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[N-[2-(4-acetamidophenyl)ethyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 109412146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).