ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-3-oxobutanoate

C31H41N7O4 — CID 21194006

About ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-3-oxobutanoate

ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-3-oxobutanoate (PubChem CID 21194006) has the molecular formula C31H41N7O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-3-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-3-oxobutanoate
• PubChem CID: 21194006
• Molecular Formula: C31H41N7O4
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.32
• IUPAC Name: ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-3-oxobutanoate
• SMILES: [H]/N=C(\N)c1ccc(NCc2nc3cc(C(C)(CNC(C(C)=O)C(=O)OCC)C(=O)N4CCCCC4)ccc3n2C)cc1
• InChI: InChI=1S/C31H41N7O4/c1-5-42-29(40)27(20(2)39)35-19-31(3,30(41)38-15-7-6-8-16-38)22-11-14-25-24(17-22)36-26(37(25)4)18-34-23-12-9-21(10-13-23)28(32)33/h9-14,17,27,34-35H,5-8,15-16,18-19H2,1-4H3,(H3,32,33)
• InChIKey: WLTVHUQGWGLGNR-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 155.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-3-oxobutanoate?

The IUPAC name of ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-3-oxobutanoate (CID 21194006) is ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-3-oxobutanoate.

What is the SMILES notation for ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-3-oxobutanoate?

The canonical SMILES for ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-3-oxobutanoate is [H]/N=C(\N)c1ccc(NCc2nc3cc(C(C)(CNC(C(C)=O)C(=O)OCC)C(=O)N4CCCCC4)ccc3n2C)cc1.

What is the InChIKey of ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-3-oxobutanoate?

The InChIKey is WLTVHUQGWGLGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O4/c1-5-42-29(40)27(20(2)39)35-19-31(3,30(41)38-15-7-6-8-16-38)22-11-14-25-24(17-22)36-26(37(25)4)18-34-23-12-9-21(10-13-23)28(32)33/h9-14,17,27,34-35H,5-8,15-16,18-19H2,1-4H3,(H3,32,33).

What are the key properties of ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-3-oxobutanoate?

ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-3-oxobutanoate has a molecular weight of 575.71 g/mol, XLogP of 2.85, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-3-oxobutanoate is sourced from PubChem (CID 21194006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).