tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C22H36IN5O3 — CID 111883698

About tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111883698) has the molecular formula C22H36IN5O3 and a molecular weight of 545.47 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 111883698
• Molecular Formula: C22H36IN5O3
• Molecular Weight: 545.47 g/mol
• Exact Mass: 545.19
• IUPAC Name: tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCCNC(=O)OC(C)(C)C.I
• InChI: InChI=1S/C22H35N5O3.HI/c1-5-23-20(24-12-13-25-21(29)30-22(2,3)4)26-15-17-9-6-7-10-18(17)16-27-14-8-11-19(27)28;/h6-7,9-10H,5,8,11-16H2,1-4H3,(H,25,29)(H2,23,24,26);1H
• InChIKey: HVUXDRWINFCFFW-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 95.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.47
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
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-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111883698) is tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCCNC(=O)OC(C)(C)C.I.

What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The InChIKey is HVUXDRWINFCFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3.HI/c1-5-23-20(24-12-13-25-21(29)30-22(2,3)4)26-15-17-9-6-7-10-18(17)16-27-14-8-11-19(27)28;/h6-7,9-10H,5,8,11-16H2,1-4H3,(H,25,29)(H2,23,24,26);1H.

What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 545.47 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111883698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).