ethyl 2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carboxylate;hexyl N-[4-[[1-methyl-5-[3-oxobutyl(pyridin-2-yl)carbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate

C59H72N12O8 — CID 157158684

About ethyl 2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carboxylate;hexyl N-[4-[[1-methyl-5-[3-oxobutyl(pyridin-2-yl)carbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate

ethyl 2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carboxylate;hexyl N-[4-[[1-methyl-5-[3-oxobutyl(pyridin-2-yl)carbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate (PubChem CID 157158684) has the molecular formula C59H72N12O8 and a molecular weight of 1077.30 g/mol. Its IUPAC name is ethyl 2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carboxylate;hexyl N-[4-[[1-methyl-5-[3-oxobutyl(pyridin-2-yl)carbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate.

Molecular Properties

• Compound Name: ethyl 2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carboxylate;hexyl N-[4-[[1-methyl-5-[3-oxobutyl(pyridin-2-yl)carbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate
• PubChem CID: 157158684
• Molecular Formula: C59H72N12O8
• Molecular Weight: 1077.30 g/mol
• Exact Mass: 1076.56
• IUPAC Name: ethyl 2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carboxylate;hexyl N-[4-[[1-methyl-5-[3-oxobutyl(pyridin-2-yl)carbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(C)=O)c4ccccn4)ccc3n2C)cc1.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(=O)OCC)ccc3n2C)cc1
• InChI: InChI=1S/C33H39N7O4.C26H33N5O4/c1-4-5-6-9-20-44-33(43)38-31(34)24-11-14-26(15-12-24)36-22-30-37-27-21-25(13-16-28(27)39(30)3)32(42)40(19-17-23(2)41)29-10-7-8-18-35-29;1-4-6-7-8-15-35-26(33)30-24(27)18-9-12-20(13-10-18)28-17-23-29-21-16-19(25(32)34-5-2)11-14-22(21)31(23)3/h7-8,10-16,18,21,36H,4-6,9,17,19-20,22H2,1-3H3,(H2,34,38,43);9-14,16,28H,4-8,15,17H2,1-3H3,(H2,27,30,33)
• InChIKey: AMCQMYSHAOARSI-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 260.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1077.30
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carboxylate;hexyl N-[4-[[1-methyl-5-[3-oxobutyl(pyridin-2-yl)carbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate?

The IUPAC name of ethyl 2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carboxylate;hexyl N-[4-[[1-methyl-5-[3-oxobutyl(pyridin-2-yl)carbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate (CID 157158684) is ethyl 2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carboxylate;hexyl N-[4-[[1-methyl-5-[3-oxobutyl(pyridin-2-yl)carbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate.

What is the SMILES notation for ethyl 2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carboxylate;hexyl N-[4-[[1-methyl-5-[3-oxobutyl(pyridin-2-yl)carbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate?

The canonical SMILES for ethyl 2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carboxylate;hexyl N-[4-[[1-methyl-5-[3-oxobutyl(pyridin-2-yl)carbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(C)=O)c4ccccn4)ccc3n2C)cc1.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(=O)OCC)ccc3n2C)cc1.

What is the InChIKey of ethyl 2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carboxylate;hexyl N-[4-[[1-methyl-5-[3-oxobutyl(pyridin-2-yl)carbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate?

The InChIKey is AMCQMYSHAOARSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O4.C26H33N5O4/c1-4-5-6-9-20-44-33(43)38-31(34)24-11-14-26(15-12-24)36-22-30-37-27-21-25(13-16-28(27)39(30)3)32(42)40(19-17-23(2)41)29-10-7-8-18-35-29;1-4-6-7-8-15-35-26(33)30-24(27)18-9-12-20(13-10-18)28-17-23-29-21-16-19(25(32)34-5-2)11-14-22(21)31(23)3/h7-8,10-16,18,21,36H,4-6,9,17,19-20,22H2,1-3H3,(H2,34,38,43);9-14,16,28H,4-8,15,17H2,1-3H3,(H2,27,30,33).

What are the key properties of ethyl 2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carboxylate;hexyl N-[4-[[1-methyl-5-[3-oxobutyl(pyridin-2-yl)carbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate?

ethyl 2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carboxylate;hexyl N-[4-[[1-methyl-5-[3-oxobutyl(pyridin-2-yl)carbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate has a molecular weight of 1077.30 g/mol, XLogP of 10.83, 25 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carboxylate;hexyl N-[4-[[1-methyl-5-[3-oxobutyl(pyridin-2-yl)carbamoyl]benzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 157158684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).