ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C34H39N7O6 — CID 175673449

About ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 175673449) has the molecular formula C34H39N7O6 and a molecular weight of 641.73 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 175673449
• Molecular Formula: C34H39N7O6
• Molecular Weight: 641.73 g/mol
• Exact Mass: 641.30
• IUPAC Name: ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: [H]/N=C(\NC(=O)OCCCCCC)c1ccc(NC(=O)c2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
• InChI: InChI=1S/C34H39N7O6/c1-4-6-7-10-21-47-34(45)39-30(35)23-12-15-25(16-13-23)37-32(43)31-38-26-22-24(14-17-27(26)40(31)3)33(44)41(20-18-29(42)46-5-2)28-11-8-9-19-36-28/h8-9,11-17,19,22H,4-7,10,18,20-21H2,1-3H3,(H,37,43)(H2,35,39,45)
• InChIKey: FRQLNHHDHGJBIE-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 168.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.73
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
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 ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The IUPAC name of ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 175673449) is ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The canonical SMILES for ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is [H]/N=C(\NC(=O)OCCCCCC)c1ccc(NC(=O)c2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.

What is the InChIKey of ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The InChIKey is FRQLNHHDHGJBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O6/c1-4-6-7-10-21-47-34(45)39-30(35)23-12-15-25(16-13-23)37-32(43)31-38-26-22-24(14-17-27(26)40(31)3)33(44)41(20-18-29(42)46-5-2)28-11-8-9-19-36-28/h8-9,11-17,19,22H,4-7,10,18,20-21H2,1-3H3,(H,37,43)(H2,35,39,45).

What are the key properties of ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 641.73 g/mol, XLogP of 5.45, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 175673449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).