(2S)-N-[[4-carbamimidoyl-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-ethoxyacetamide;hydrochloride

C22H24ClF2N5O5 — CID 69288893

About (2S)-N-[[4-carbamimidoyl-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-ethoxyacetamide;hydrochloride

(2S)-N-[[4-carbamimidoyl-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-ethoxyacetamide;hydrochloride (PubChem CID 69288893) has the molecular formula C22H24ClF2N5O5 and a molecular weight of 511.91 g/mol. Its IUPAC name is (2S)-N-[[4-carbamimidoyl-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-ethoxyacetamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[[4-carbamimidoyl-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-ethoxyacetamide;hydrochloride
• PubChem CID: 69288893
• Molecular Formula: C22H24ClF2N5O5
• Molecular Weight: 511.91 g/mol
• Exact Mass: 511.14
• IUPAC Name: (2S)-N-[[4-carbamimidoyl-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-ethoxyacetamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2c(F)cc(OC)cc2F)c(OCc2ncon2)c1
• InChI: InChI=1S/C22H23F2N5O5.ClH/c1-3-32-20(19-15(23)7-14(31-2)8-16(19)24)22(30)27-9-13-5-4-12(21(25)26)6-17(13)33-10-18-28-11-34-29-18;/h4-8,11,20H,3,9-10H2,1-2H3,(H3,25,26)(H,27,30);1H/t20-;/m0./s1
• InChIKey: QKBDLBMHKUELMH-BDQAORGHSA-N
• XLogP: 3.04
• TPSA: 145.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.91
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-carbamimidoyl-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-ethoxyacetamide;hydrochloride?

The IUPAC name of (2S)-N-[[4-carbamimidoyl-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-ethoxyacetamide;hydrochloride (CID 69288893) is (2S)-N-[[4-carbamimidoyl-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-ethoxyacetamide;hydrochloride.

What is the SMILES notation for (2S)-N-[[4-carbamimidoyl-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-ethoxyacetamide;hydrochloride?

The canonical SMILES for (2S)-N-[[4-carbamimidoyl-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-ethoxyacetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](OCC)c2c(F)cc(OC)cc2F)c(OCc2ncon2)c1.

What is the InChIKey of (2S)-N-[[4-carbamimidoyl-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-ethoxyacetamide;hydrochloride?

The InChIKey is QKBDLBMHKUELMH-BDQAORGHSA-N. The full InChI is InChI=1S/C22H23F2N5O5.ClH/c1-3-32-20(19-15(23)7-14(31-2)8-16(19)24)22(30)27-9-13-5-4-12(21(25)26)6-17(13)33-10-18-28-11-34-29-18;/h4-8,11,20H,3,9-10H2,1-2H3,(H3,25,26)(H,27,30);1H/t20-;/m0./s1.

What are the key properties of (2S)-N-[[4-carbamimidoyl-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-ethoxyacetamide;hydrochloride?

(2S)-N-[[4-carbamimidoyl-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-ethoxyacetamide;hydrochloride has a molecular weight of 511.91 g/mol, XLogP of 3.04, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[4-carbamimidoyl-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-ethoxyacetamide;hydrochloride is sourced from PubChem (CID 69288893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).