ethyl 3-[[2-[[(5-carbamimidoylpyrazin-2-yl)amino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate

C25H27N9O4 — CID 70095513

About ethyl 3-[[2-[[(5-carbamimidoylpyrazin-2-yl)amino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate

ethyl 3-[[2-[[(5-carbamimidoylpyrazin-2-yl)amino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate (PubChem CID 70095513) has the molecular formula C25H27N9O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is ethyl 3-[[2-[[(5-carbamimidoylpyrazin-2-yl)amino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[(5-carbamimidoylpyrazin-2-yl)amino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate
• PubChem CID: 70095513
• Molecular Formula: C25H27N9O4
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.22
• IUPAC Name: ethyl 3-[[2-[[(5-carbamimidoylpyrazin-2-yl)amino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate
• SMILES: [H]/N=C(\N)c1cnc(NCc2nc3c(C)c(OC(=O)N(CCC(=O)OCC)c4ccccn4)ccc3[nH]2)cn1
• InChI: InChI=1S/C25H27N9O4/c1-3-37-22(35)9-11-34(21-6-4-5-10-28-21)25(36)38-18-8-7-16-23(15(18)2)33-20(32-16)14-31-19-13-29-17(12-30-19)24(26)27/h4-8,10,12-13H,3,9,11,14H2,1-2H3,(H3,26,27)(H,30,31)(H,32,33)
• InChIKey: YFIBIJLFQJRENN-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 185.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	2.91
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 ethyl 3-[[2-[[(5-carbamimidoylpyrazin-2-yl)amino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate?

The IUPAC name of ethyl 3-[[2-[[(5-carbamimidoylpyrazin-2-yl)amino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate (CID 70095513) is ethyl 3-[[2-[[(5-carbamimidoylpyrazin-2-yl)amino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[[(5-carbamimidoylpyrazin-2-yl)amino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate is [H]/N=C(\N)c1cnc(NCc2nc3c(C)c(OC(=O)N(CCC(=O)OCC)c4ccccn4)ccc3[nH]2)cn1.

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

The InChIKey is YFIBIJLFQJRENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O4/c1-3-37-22(35)9-11-34(21-6-4-5-10-28-21)25(36)38-18-8-7-16-23(15(18)2)33-20(32-16)14-31-19-13-29-17(12-30-19)24(26)27/h4-8,10,12-13H,3,9,11,14H2,1-2H3,(H3,26,27)(H,30,31)(H,32,33).

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

ethyl 3-[[2-[[(5-carbamimidoylpyrazin-2-yl)amino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate has a molecular weight of 517.55 g/mol, XLogP of 2.91, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[(5-carbamimidoylpyrazin-2-yl)amino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 70095513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).