2-(diethylamino)ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C38H50N8O5 — CID 118882260

About 2-(diethylamino)ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

2-(diethylamino)ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 118882260) has the molecular formula C38H50N8O5 and a molecular weight of 698.87 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: 2-(diethylamino)ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 118882260
• Molecular Formula: C38H50N8O5
• Molecular Weight: 698.87 g/mol
• Exact Mass: 698.39
• IUPAC Name: 2-(diethylamino)ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCCN(CC)CC)c4ccccn4)ccc3n2C)cc1
• InChI: InChI=1S/C38H50N8O5/c1-5-8-9-12-24-51-38(49)43-36(39)28-14-17-30(18-15-28)41-27-34-42-31-26-29(16-19-32(31)44(34)4)37(48)46(33-13-10-11-21-40-33)22-20-35(47)50-25-23-45(6-2)7-3/h10-11,13-19,21,26,41H,5-9,12,20,22-25,27H2,1-4H3,(H2,39,43,49)
• InChIKey: WLFPBLHMMMRSMC-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 157.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.87
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
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 2-(diethylamino)ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The IUPAC name of 2-(diethylamino)ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 118882260) is 2-(diethylamino)ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

What is the SMILES notation for 2-(diethylamino)ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The canonical SMILES for 2-(diethylamino)ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCCN(CC)CC)c4ccccn4)ccc3n2C)cc1.

What is the InChIKey of 2-(diethylamino)ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The InChIKey is WLFPBLHMMMRSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N8O5/c1-5-8-9-12-24-51-38(49)43-36(39)28-14-17-30(18-15-28)41-27-34-42-31-26-29(16-19-32(31)44(34)4)37(48)46(33-13-10-11-21-40-33)22-20-35(47)50-25-23-45(6-2)7-3/h10-11,13-19,21,26,41H,5-9,12,20,22-25,27H2,1-4H3,(H2,39,43,49).

What are the key properties of 2-(diethylamino)ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

2-(diethylamino)ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 698.87 g/mol, XLogP of 5.92, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylamino)ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 118882260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).