(2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-octoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C41H47N7O6 — CID 118883254

About (2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-octoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

(2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-octoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 118883254) has the molecular formula C41H47N7O6 and a molecular weight of 733.87 g/mol. Its IUPAC name is (2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-octoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: (2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-octoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 118883254
• Molecular Formula: C41H47N7O6
• Molecular Weight: 733.87 g/mol
• Exact Mass: 733.36
• IUPAC Name: (2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-octoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: CCCCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)Oc4ccccc4OC)c4ccccn4)ccc3n2C)cc1
• InChI: InChI=1S/C41H47N7O6/c1-4-5-6-7-8-13-26-53-41(51)46-39(42)29-17-20-31(21-18-29)44-28-37-45-32-27-30(19-22-33(32)47(37)2)40(50)48(36-16-11-12-24-43-36)25-23-38(49)54-35-15-10-9-14-34(35)52-3/h9-12,14-22,24,27,44H,4-8,13,23,25-26,28H2,1-3H3,(H2,42,46,51)
• InChIKey: LDCYFMKHMWGVEQ-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 163.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.87
LogP ≤ 5	7.43
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-octoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The IUPAC name of (2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-octoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 118883254) is (2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-octoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

What is the SMILES notation for (2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-octoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The canonical SMILES for (2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-octoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCCCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)Oc4ccccc4OC)c4ccccn4)ccc3n2C)cc1.

What is the InChIKey of (2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-octoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The InChIKey is LDCYFMKHMWGVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N7O6/c1-4-5-6-7-8-13-26-53-41(51)46-39(42)29-17-20-31(21-18-29)44-28-37-45-32-27-30(19-22-33(32)47(37)2)40(50)48(36-16-11-12-24-43-36)25-23-38(49)54-35-15-10-9-14-34(35)52-3/h9-12,14-22,24,27,44H,4-8,13,23,25-26,28H2,1-3H3,(H2,42,46,51).

What are the key properties of (2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-octoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

(2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-octoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 733.87 g/mol, XLogP of 7.43, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-octoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 118883254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).