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

C20H32IN5O2 — CID 111384110

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

N-tert-butyl-2-[[N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111384110) has the molecular formula C20H32IN5O2 and a molecular weight of 501.41 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
• PubChem CID: 111384110
• Molecular Formula: C20H32IN5O2
• Molecular Weight: 501.41 g/mol
• Exact Mass: 501.16
• IUPAC Name: N-tert-butyl-2-[[N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
• SMILES: C/N=C(\NCC(=O)NC(C)(C)C)NCc1ccccc1CN1CCCC1=O.I
• InChI: InChI=1S/C20H31N5O2.HI/c1-20(2,3)24-17(26)13-23-19(21-4)22-12-15-8-5-6-9-16(15)14-25-11-7-10-18(25)27;/h5-6,8-9H,7,10-14H2,1-4H3,(H,24,26)(H2,21,22,23);1H
• InChIKey: LHFKHCYHXZXYRD-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 85.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.41
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111384110) is N-tert-butyl-2-[[N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

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

The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NC(C)(C)C)NCc1ccccc1CN1CCCC1=O.I.

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

The InChIKey is LHFKHCYHXZXYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.HI/c1-20(2,3)24-17(26)13-23-19(21-4)22-12-15-8-5-6-9-16(15)14-25-11-7-10-18(25)27;/h5-6,8-9H,7,10-14H2,1-4H3,(H,24,26)(H2,21,22,23);1H.

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

N-tert-butyl-2-[[N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111384110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).