methyl 2-[[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate

C31H31N7O6S — CID 54310497

About methyl 2-[[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate

methyl 2-[[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate (PubChem CID 54310497) has the molecular formula C31H31N7O6S and a molecular weight of 629.70 g/mol. Its IUPAC name is methyl 2-[[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate
• PubChem CID: 54310497
• Molecular Formula: C31H31N7O6S
• Molecular Weight: 629.70 g/mol
• Exact Mass: 629.21
• IUPAC Name: methyl 2-[[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate
• SMILES: CCOC(=O)N=C(N)c1ccc(NCc2nc3cc(N(CC(=O)OC)S(=O)(=O)c4cccc5cccnc45)ccc3n2C)cc1
• InChI: InChI=1S/C31H31N7O6S/c1-4-44-31(40)36-30(32)21-10-12-22(13-11-21)34-18-27-35-24-17-23(14-15-25(24)37(27)2)38(19-28(39)43-3)45(41,42)26-9-5-7-20-8-6-16-33-29(20)26/h5-17,34H,4,18-19H2,1-3H3,(H2,32,36,40)
• InChIKey: SKNJZQIYEPDAMJ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 171.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.70
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 methyl 2-[[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate?

The IUPAC name of methyl 2-[[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate (CID 54310497) is methyl 2-[[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate.

What is the SMILES notation for methyl 2-[[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate?

The canonical SMILES for methyl 2-[[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate is CCOC(=O)N=C(N)c1ccc(NCc2nc3cc(N(CC(=O)OC)S(=O)(=O)c4cccc5cccnc45)ccc3n2C)cc1.

What is the InChIKey of methyl 2-[[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate?

The InChIKey is SKNJZQIYEPDAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O6S/c1-4-44-31(40)36-30(32)21-10-12-22(13-11-21)34-18-27-35-24-17-23(14-15-25(24)37(27)2)38(19-28(39)43-3)45(41,42)26-9-5-7-20-8-6-16-33-29(20)26/h5-17,34H,4,18-19H2,1-3H3,(H2,32,36,40).

What are the key properties of methyl 2-[[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate?

methyl 2-[[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate has a molecular weight of 629.70 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate is sourced from PubChem (CID 54310497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).