ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C29H31N7O5 — CID 176534095

About ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 176534095) has the molecular formula C29H31N7O5 and a molecular weight of 557.61 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 176534095
• Molecular Formula: C29H31N7O5
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.24
• IUPAC Name: ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: [H]/N=C(\NC(=O)OC)c1ccc(NCC2=NC3C=C(C(=O)N(CCC(=O)OCC)c4ccccn4)C=C=C3N2C)cc1
• InChI: InChI=1S/C29H31N7O5/c1-4-41-26(37)14-16-36(24-7-5-6-15-31-24)28(38)20-10-13-23-22(17-20)33-25(35(23)2)18-32-21-11-8-19(9-12-21)27(30)34-29(39)40-3/h5-12,15,17,22,32H,4,14,16,18H2,1-3H3,(H2,30,34,39)
• InChIKey: QESPOAVKNKLZIR-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 149.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The IUPAC name of ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 176534095) is ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The canonical SMILES for ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is [H]/N=C(\NC(=O)OC)c1ccc(NCC2=NC3C=C(C(=O)N(CCC(=O)OCC)c4ccccn4)C=C=C3N2C)cc1.

What is the InChIKey of ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The InChIKey is QESPOAVKNKLZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O5/c1-4-41-26(37)14-16-36(24-7-5-6-15-31-24)28(38)20-10-13-23-22(17-20)33-25(35(23)2)18-32-21-11-8-19(9-12-21)27(30)34-29(39)40-3/h5-12,15,17,22,32H,4,14,16,18H2,1-3H3,(H2,30,34,39).

What are the key properties of ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 557.61 g/mol, XLogP of 2.85, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 176534095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).