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

C22H44IN5O3 — CID 109412881

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

tert-butyl N-[1-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide (PubChem CID 109412881) has the molecular formula C22H44IN5O3 and a molecular weight of 553.53 g/mol. Its IUPAC name is tert-butyl N-[1-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
• PubChem CID: 109412881
• Molecular Formula: C22H44IN5O3
• Molecular Weight: 553.53 g/mol
• Exact Mass: 553.25
• IUPAC Name: tert-butyl N-[1-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCCC1=O)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I
• InChI: InChI=1S/C22H43N5O3.HI/c1-8-23-20(24-13-10-15-27-14-9-11-19(27)28)26(7)16-12-18(17(2)3)25-21(29)30-22(4,5)6;/h17-18H,8-16H2,1-7H3,(H,23,24)(H,25,29);1H
• InChIKey: XKGIOVILPPVDIM-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 86.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.53
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[1-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide (CID 109412881) is tert-butyl N-[1-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide.

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

The canonical SMILES for tert-butyl N-[1-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide is CCN/C(=N\CCCN1CCCC1=O)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'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?

The InChIKey is XKGIOVILPPVDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5O3.HI/c1-8-23-20(24-13-10-15-27-14-9-11-19(27)28)26(7)16-12-18(17(2)3)25-21(29)30-22(4,5)6;/h17-18H,8-16H2,1-7H3,(H,23,24)(H,25,29);1H.

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

tert-butyl N-[1-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide has a molecular weight of 553.53 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 109412881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).