ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]-methylamino]acetate

C28H39N7O3 — CID 21193903

About ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]-methylamino]acetate

ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]-methylamino]acetate (PubChem CID 21193903) has the molecular formula C28H39N7O3 and a molecular weight of 521.67 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]-methylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]-methylamino]acetate
• PubChem CID: 21193903
• Molecular Formula: C28H39N7O3
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.31
• IUPAC Name: ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]-methylamino]acetate
• SMILES: [H]/N=C(\N)c1ccc(NCc2nc3cc(C(C)(CN(C)CC(=O)OCC)C(=O)N(C)CC)ccc3n2C)cc1
• InChI: InChI=1S/C28H39N7O3/c1-7-34(5)27(37)28(3,18-33(4)17-25(36)38-8-2)20-11-14-23-22(15-20)32-24(35(23)6)16-31-21-12-9-19(10-13-21)26(29)30/h9-15,31H,7-8,16-18H2,1-6H3,(H3,29,30)
• InChIKey: IIDBDLYYEGEQBD-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 129.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	2.70
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 ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]-methylamino]acetate?

The IUPAC name of ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]-methylamino]acetate (CID 21193903) is ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]-methylamino]acetate.

What is the SMILES notation for ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]-methylamino]acetate?

The canonical SMILES for ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]-methylamino]acetate is [H]/N=C(\N)c1ccc(NCc2nc3cc(C(C)(CN(C)CC(=O)OCC)C(=O)N(C)CC)ccc3n2C)cc1.

What is the InChIKey of ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]-methylamino]acetate?

The InChIKey is IIDBDLYYEGEQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O3/c1-7-34(5)27(37)28(3,18-33(4)17-25(36)38-8-2)20-11-14-23-22(15-20)32-24(35(23)6)16-31-21-12-9-19(10-13-21)26(29)30/h9-15,31H,7-8,16-18H2,1-6H3,(H3,29,30).

What are the key properties of ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]-methylamino]acetate?

ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]-methylamino]acetate has a molecular weight of 521.67 g/mol, XLogP of 2.70, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]-methylamino]acetate is sourced from PubChem (CID 21193903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).