methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate

C29H31N7O6 — CID 173254197

About methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate

methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate (PubChem CID 173254197) has the molecular formula C29H31N7O6 and a molecular weight of 573.61 g/mol. Its IUPAC name is methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate
• PubChem CID: 173254197
• Molecular Formula: C29H31N7O6
• Molecular Weight: 573.61 g/mol
• Exact Mass: 573.23
• IUPAC Name: methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate
• SMILES: [H]/N=C(\NC(=O)OCC)c1ccc(NCc2nc3c(C)c(OC(=O)N(CCC(=O)OC)c4ccccn4)ccc3[nH]2)cc1
• InChI: InChI=1S/C29H31N7O6/c1-4-41-28(38)35-27(30)19-8-10-20(11-9-19)32-17-23-33-21-12-13-22(18(2)26(21)34-23)42-29(39)36(16-14-25(37)40-3)24-7-5-6-15-31-24/h5-13,15,32H,4,14,16-17H2,1-3H3,(H,33,34)(H2,30,35,38)
• InChIKey: HSHNIHZQEFMFMK-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 171.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.61
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
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 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate?

The IUPAC name of methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate (CID 173254197) is methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate.

What is the SMILES notation for methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate?

The canonical SMILES for methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate is [H]/N=C(\NC(=O)OCC)c1ccc(NCc2nc3c(C)c(OC(=O)N(CCC(=O)OC)c4ccccn4)ccc3[nH]2)cc1.

What is the InChIKey of methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate?

The InChIKey is HSHNIHZQEFMFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O6/c1-4-41-28(38)35-27(30)19-8-10-20(11-9-19)32-17-23-33-21-12-13-22(18(2)26(21)34-23)42-29(39)36(16-14-25(37)40-3)24-7-5-6-15-31-24/h5-13,15,32H,4,14,16-17H2,1-3H3,(H,33,34)(H2,30,35,38).

What are the key properties of methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate?

methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate has a molecular weight of 573.61 g/mol, XLogP of 4.52, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 173254197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).