ethyl 3-[[1-methyl-2-[[4-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C36H46N8O5 — CID 57415533

About ethyl 3-[[1-methyl-2-[[4-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

ethyl 3-[[1-methyl-2-[[4-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 57415533) has the molecular formula C36H46N8O5 and a molecular weight of 670.82 g/mol. Its IUPAC name is ethyl 3-[[1-methyl-2-[[4-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[1-methyl-2-[[4-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 57415533
• Molecular Formula: C36H46N8O5
• Molecular Weight: 670.82 g/mol
• Exact Mass: 670.36
• IUPAC Name: ethyl 3-[[1-methyl-2-[[4-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/CCCCNC(=O)OC(C)(C)C)cc1)n2C)c1ccccn1
• InChI: InChI=1S/C36H46N8O5/c1-6-48-32(45)18-22-44(30-11-7-8-19-38-30)34(46)26-14-17-29-28(23-26)42-31(43(29)5)24-41-27-15-12-25(13-16-27)33(37)39-20-9-10-21-40-35(47)49-36(2,3)4/h7-8,11-17,19,23,41H,6,9-10,18,20-22,24H2,1-5H3,(H2,37,39)(H,40,47)
• InChIKey: YYCNSLGAIMQGDG-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 166.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.82
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-methyl-2-[[4-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The IUPAC name of ethyl 3-[[1-methyl-2-[[4-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 57415533) is ethyl 3-[[1-methyl-2-[[4-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

What is the SMILES notation for ethyl 3-[[1-methyl-2-[[4-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The canonical SMILES for ethyl 3-[[1-methyl-2-[[4-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/CCCCNC(=O)OC(C)(C)C)cc1)n2C)c1ccccn1.

What is the InChIKey of ethyl 3-[[1-methyl-2-[[4-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The InChIKey is YYCNSLGAIMQGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N8O5/c1-6-48-32(45)18-22-44(30-11-7-8-19-38-30)34(46)26-14-17-29-28(23-26)42-31(43(29)5)24-41-27-15-12-25(13-16-27)33(37)39-20-9-10-21-40-35(47)49-36(2,3)4/h7-8,11-17,19,23,41H,6,9-10,18,20-22,24H2,1-5H3,(H2,37,39)(H,40,47).

What are the key properties of ethyl 3-[[1-methyl-2-[[4-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

ethyl 3-[[1-methyl-2-[[4-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 670.82 g/mol, XLogP of 5.19, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[1-methyl-2-[[4-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 57415533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).