ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;4-methylcyclohexa-2,4-diene-1-sulfonic acid

C41H51N7O8S — CID 44819301

About ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;4-methylcyclohexa-2,4-diene-1-sulfonic acid

ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;4-methylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 44819301) has the molecular formula C41H51N7O8S and a molecular weight of 801.97 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;4-methylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;4-methylcyclohexa-2,4-diene-1-sulfonic acid
• PubChem CID: 44819301
• Molecular Formula: C41H51N7O8S
• Molecular Weight: 801.97 g/mol
• Exact Mass: 801.35
• IUPAC Name: ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;4-methylcyclohexa-2,4-diene-1-sulfonic acid
• SMILES: CC1=CCC(S(=O)(=O)O)C=C1.CCCCCCOC(=O)/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
• InChI: InChI=1S/C34H41N7O5.C7H10O3S/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29;1-6-2-4-7(5-3-6)11(8,9)10/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44);2-4,7H,5H2,1H3,(H,8,9,10)
• InChIKey: RYJJYBTTWDHBRZ-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 208.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.97
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
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 ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;4-methylcyclohexa-2,4-diene-1-sulfonic acid?

The IUPAC name of ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;4-methylcyclohexa-2,4-diene-1-sulfonic acid (CID 44819301) is ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;4-methylcyclohexa-2,4-diene-1-sulfonic acid.

What is the SMILES notation for ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;4-methylcyclohexa-2,4-diene-1-sulfonic acid?

The canonical SMILES for ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;4-methylcyclohexa-2,4-diene-1-sulfonic acid is CC1=CCC(S(=O)(=O)O)C=C1.CCCCCCOC(=O)/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.

What is the InChIKey of ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;4-methylcyclohexa-2,4-diene-1-sulfonic acid?

The InChIKey is RYJJYBTTWDHBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O5.C7H10O3S/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29;1-6-2-4-7(5-3-6)11(8,9)10/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44);2-4,7H,5H2,1H3,(H,8,9,10).

What are the key properties of ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;4-methylcyclohexa-2,4-diene-1-sulfonic acid?

ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;4-methylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 801.97 g/mol, XLogP of 6.75, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;4-methylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 44819301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).