N-[4-(5-benzyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide

C37H43N7O5 — CID 90727175

About N-[4-(5-benzyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide

N-[4-(5-benzyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide (PubChem CID 90727175) has the molecular formula C37H43N7O5 and a molecular weight of 665.80 g/mol. Its IUPAC name is N-[4-(5-benzyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-(5-benzyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide
• PubChem CID: 90727175
• Molecular Formula: C37H43N7O5
• Molecular Weight: 665.80 g/mol
• Exact Mass: 665.33
• IUPAC Name: N-[4-(5-benzyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)NN4CCC(n5c(O)c(Cc6ccccc6)oc5=O)CC4)ccc3n2CCCOCC)cc1
• InChI: InChI=1S/C37H43N7O5/c1-2-48-22-6-19-43-31-15-14-28(24-30(31)40-33(43)16-11-25-9-12-27(13-10-25)34(38)39)35(45)41-42-20-17-29(18-21-42)44-36(46)32(49-37(44)47)23-26-7-4-3-5-8-26/h3-5,7-10,12-15,24,29,46H,2,6,11,16-23H2,1H3,(H3,38,39)(H,41,45)
• InChIKey: XXAFXUXRFWHVNW-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 164.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.80
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-benzyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide?

The IUPAC name of N-[4-(5-benzyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide (CID 90727175) is N-[4-(5-benzyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide.

What is the SMILES notation for N-[4-(5-benzyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide?

The canonical SMILES for N-[4-(5-benzyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)NN4CCC(n5c(O)c(Cc6ccccc6)oc5=O)CC4)ccc3n2CCCOCC)cc1.

What is the InChIKey of N-[4-(5-benzyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide?

The InChIKey is XXAFXUXRFWHVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N7O5/c1-2-48-22-6-19-43-31-15-14-28(24-30(31)40-33(43)16-11-25-9-12-27(13-10-25)34(38)39)35(45)41-42-20-17-29(18-21-42)44-36(46)32(49-37(44)47)23-26-7-4-3-5-8-26/h3-5,7-10,12-15,24,29,46H,2,6,11,16-23H2,1H3,(H3,38,39)(H,41,45).

What are the key properties of N-[4-(5-benzyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide?

N-[4-(5-benzyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide has a molecular weight of 665.80 g/mol, XLogP of 4.57, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5-benzyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 90727175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).