ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoate

C29H33N7O3 — CID 137497501

About ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoate

ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoate (PubChem CID 137497501) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoate
• PubChem CID: 137497501
• Molecular Formula: C29H33N7O3
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.26
• IUPAC Name: ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoate
• SMILES: [H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(c4ccccn4)C(CC)CC(=O)OCC)ccc3n2C)cc1
• InChI: InChI=1S/C29H33N7O3/c1-4-22(17-27(37)39-5-2)36(25-8-6-7-15-32-25)29(38)20-11-14-24-23(16-20)34-26(35(24)3)18-33-21-12-9-19(10-13-21)28(30)31/h6-16,22,33H,4-5,17-18H2,1-3H3,(H3,30,31)
• InChIKey: OMBNQUUAXHCBIJ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 139.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	4.24
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 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoate?

The IUPAC name of ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoate (CID 137497501) is ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoate.

What is the SMILES notation for ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoate?

The canonical SMILES for ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoate is [H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(c4ccccn4)C(CC)CC(=O)OCC)ccc3n2C)cc1.

What is the InChIKey of ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoate?

The InChIKey is OMBNQUUAXHCBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3/c1-4-22(17-27(37)39-5-2)36(25-8-6-7-15-32-25)29(38)20-11-14-24-23(16-20)34-26(35(24)3)18-33-21-12-9-19(10-13-21)28(30)31/h6-16,22,33H,4-5,17-18H2,1-3H3,(H3,30,31).

What are the key properties of ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoate?

ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoate has a molecular weight of 527.63 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoate is sourced from PubChem (CID 137497501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).