2-(dimethylamino)ethyl 3-[[(1E)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate

C37H50N8O5 — CID 144920669

About 2-(dimethylamino)ethyl 3-[[(1E)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate

2-(dimethylamino)ethyl 3-[[(1E)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate (PubChem CID 144920669) has the molecular formula C37H50N8O5 and a molecular weight of 686.86 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-[[(1E)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl 3-[[(1E)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
• PubChem CID: 144920669
• Molecular Formula: C37H50N8O5
• Molecular Weight: 686.86 g/mol
• Exact Mass: 686.39
• IUPAC Name: 2-(dimethylamino)ethyl 3-[[(1E)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
• SMILES: C=C/C=C(\N=C/C)N(CCC(=O)OCCN(C)C)C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)OCCCCCC)cc1)n2C
• InChI: InChI=1S/C37H50N8O5/c1-7-10-11-12-23-50-37(48)42-35(38)27-14-17-29(18-15-27)40-26-33-41-30-25-28(16-19-31(30)44(33)6)36(47)45(32(13-8-2)39-9-3)21-20-34(46)49-24-22-43(4)5/h8-9,13-19,25,40H,2,7,10-12,20-24,26H2,1,3-6H3,(H2,38,42,48)/b32-13+,39-9-
• InChIKey: TXFSDEGLKSRVIL-ZVRIYLFISA-N
• XLogP: 5.66
• TPSA: 156.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.86
LogP ≤ 5	5.66
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-[[(1E)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate?

The IUPAC name of 2-(dimethylamino)ethyl 3-[[(1E)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate (CID 144920669) is 2-(dimethylamino)ethyl 3-[[(1E)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate.

What is the SMILES notation for 2-(dimethylamino)ethyl 3-[[(1E)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate?

The canonical SMILES for 2-(dimethylamino)ethyl 3-[[(1E)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate is C=C/C=C(\N=C/C)N(CCC(=O)OCCN(C)C)C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)OCCCCCC)cc1)n2C.

What is the InChIKey of 2-(dimethylamino)ethyl 3-[[(1E)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate?

The InChIKey is TXFSDEGLKSRVIL-ZVRIYLFISA-N. The full InChI is InChI=1S/C37H50N8O5/c1-7-10-11-12-23-50-37(48)42-35(38)27-14-17-29(18-15-27)40-26-33-41-30-25-28(16-19-31(30)44(33)6)36(47)45(32(13-8-2)39-9-3)21-20-34(46)49-24-22-43(4)5/h8-9,13-19,25,40H,2,7,10-12,20-24,26H2,1,3-6H3,(H2,38,42,48)/b32-13+,39-9-.

What are the key properties of 2-(dimethylamino)ethyl 3-[[(1E)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate?

2-(dimethylamino)ethyl 3-[[(1E)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate has a molecular weight of 686.86 g/mol, XLogP of 5.66, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl 3-[[(1E)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 144920669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).