ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C34H41N7O5 — CID 140642212

About ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 140642212) has the molecular formula C34H41N7O5 and a molecular weight of 627.75 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 140642212
• Molecular Formula: C34H41N7O5
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.32
• IUPAC Name: ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: [H]/N=C(\NC(=O)OCCCCCCC)c1ccc(NCc2nc3ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)cc3[nH]2)cc1
• InChI: InChI=1S/C34H41N7O5/c1-3-5-6-7-10-21-46-34(44)40-32(35)24-12-15-26(16-13-24)37-23-29-38-27-17-14-25(22-28(27)39-29)33(43)41(20-18-31(42)45-4-2)30-11-8-9-19-36-30/h8-9,11-17,19,22,37H,3-7,10,18,20-21,23H2,1-2H3,(H,38,39)(H2,35,40,44)
• InChIKey: FVBKNEGUPBCDGG-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 162.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The IUPAC name of ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 140642212) is ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is [H]/N=C(\NC(=O)OCCCCCCC)c1ccc(NCc2nc3ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)cc3[nH]2)cc1.

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

The InChIKey is FVBKNEGUPBCDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O5/c1-3-5-6-7-10-21-46-34(44)40-32(35)24-12-15-26(16-13-24)37-23-29-38-27-17-14-25(22-28(27)39-29)33(43)41(20-18-31(42)45-4-2)30-11-8-9-19-36-30/h8-9,11-17,19,22,37H,3-7,10,18,20-21,23H2,1-2H3,(H,38,39)(H2,35,40,44).

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

ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 627.75 g/mol, XLogP of 6.19, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 140642212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).