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

C31H35N7O5 — CID 118883268

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

ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 118883268) has the molecular formula C31H35N7O5 and a molecular weight of 585.67 g/mol. Its IUPAC name is ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 118883268
• Molecular Formula: C31H35N7O5
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.27
• IUPAC Name: ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: CCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
• InChI: InChI=1S/C31H35N7O5/c1-4-18-43-31(41)36-29(32)21-9-12-23(13-10-21)34-20-27-35-24-19-22(11-14-25(24)37(27)3)30(40)38(17-15-28(39)42-5-2)26-8-6-7-16-33-26/h6-14,16,19,34H,4-5,15,17-18,20H2,1-3H3,(H2,32,36,41)
• InChIKey: MYLWLHJVVCSCHR-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 154.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 118883268) is ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

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

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

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

The InChIKey is MYLWLHJVVCSCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O5/c1-4-18-43-31(41)36-29(32)21-9-12-23(13-10-21)34-20-27-35-24-19-22(11-14-25(24)37(27)3)30(40)38(17-15-28(39)42-5-2)26-8-6-7-16-33-26/h6-14,16,19,34H,4-5,15,17-18,20H2,1-3H3,(H2,32,36,41).

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

ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 585.67 g/mol, XLogP of 4.43, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 118883268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).