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

C20H39IN6O2 — CID 109413188

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

tert-butyl N-[1-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide (PubChem CID 109413188) has the molecular formula C20H39IN6O2 and a molecular weight of 522.48 g/mol. Its IUPAC name is tert-butyl N-[1-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
• PubChem CID: 109413188
• Molecular Formula: C20H39IN6O2
• Molecular Weight: 522.48 g/mol
• Exact Mass: 522.22
• IUPAC Name: tert-butyl N-[1-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
• SMILES: CCN/C(=N\CCn1ccnc1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I
• InChI: InChI=1S/C20H38N6O2.HI/c1-8-22-18(23-11-14-26-13-10-21-15-26)25(7)12-9-17(16(2)3)24-19(27)28-20(4,5)6;/h10,13,15-17H,8-9,11-12,14H2,1-7H3,(H,22,23)(H,24,27);1H
• InChIKey: WTAYFMOLNGQUEV-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	3.34
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-[1-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[1-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide (CID 109413188) is tert-butyl N-[1-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide.

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

The canonical SMILES for tert-butyl N-[1-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide is CCN/C(=N\CCn1ccnc1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I.

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

The InChIKey is WTAYFMOLNGQUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N6O2.HI/c1-8-22-18(23-11-14-26-13-10-21-15-26)25(7)12-9-17(16(2)3)24-19(27)28-20(4,5)6;/h10,13,15-17H,8-9,11-12,14H2,1-7H3,(H,22,23)(H,24,27);1H.

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

tert-butyl N-[1-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide has a molecular weight of 522.48 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 109413188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).