3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;sulfuric acid

C32H39N7O9S — CID 158683599

About 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;sulfuric acid

3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;sulfuric acid (PubChem CID 158683599) has the molecular formula C32H39N7O9S and a molecular weight of 697.77 g/mol. Its IUPAC name is 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;sulfuric acid.

Molecular Properties

• Compound Name: 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;sulfuric acid
• PubChem CID: 158683599
• Molecular Formula: C32H39N7O9S
• Molecular Weight: 697.77 g/mol
• Exact Mass: 697.25
• IUPAC Name: 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;sulfuric acid
• SMILES: O=S(=O)(O)O.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc3n2C)cc1
• InChI: InChI=1S/C32H37N7O5.H2O4S/c1-3-4-5-8-19-44-32(43)37-30(33)22-10-13-24(14-11-22)35-21-28-36-25-20-23(12-15-26(25)38(28)2)31(42)39(18-16-29(40)41)27-9-6-7-17-34-27;1-5(2,3)4/h6-7,9-15,17,20,35H,3-5,8,16,18-19,21H2,1-2H3,(H,40,41)(H2,33,37,43);(H2,1,2,3,4)
• InChIKey: IFLHFRWQQBDSJM-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 237.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.77
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;sulfuric acid?

The IUPAC name of 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;sulfuric acid (CID 158683599) is 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;sulfuric acid.

What is the SMILES notation for 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;sulfuric acid?

The canonical SMILES for 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;sulfuric acid is O=S(=O)(O)O.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc3n2C)cc1.

What is the InChIKey of 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;sulfuric acid?

The InChIKey is IFLHFRWQQBDSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O5.H2O4S/c1-3-4-5-8-19-44-32(43)37-30(33)22-10-13-24(14-11-22)35-21-28-36-25-20-23(12-15-26(25)38(28)2)31(42)39(18-16-29(40)41)27-9-6-7-17-34-27;1-5(2,3)4/h6-7,9-15,17,20,35H,3-5,8,16,18-19,21H2,1-2H3,(H,40,41)(H2,33,37,43);(H2,1,2,3,4).

What are the key properties of 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;sulfuric acid?

3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;sulfuric acid has a molecular weight of 697.77 g/mol, XLogP of 4.68, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;sulfuric acid is sourced from PubChem (CID 158683599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).