methyl 3-[[1-methyl-2-[[4-[(Z)-N'-[[4-(octoxycarbonylamino)phenyl]methoxycarbonyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C43H50N8O7 — CID 71626234

About methyl 3-[[1-methyl-2-[[4-[(Z)-N'-[[4-(octoxycarbonylamino)phenyl]methoxycarbonyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

methyl 3-[[1-methyl-2-[[4-[(Z)-N'-[[4-(octoxycarbonylamino)phenyl]methoxycarbonyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 71626234) has the molecular formula C43H50N8O7 and a molecular weight of 790.92 g/mol. Its IUPAC name is methyl 3-[[1-methyl-2-[[4-[(Z)-N'-[[4-(octoxycarbonylamino)phenyl]methoxycarbonyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[1-methyl-2-[[4-[(Z)-N'-[[4-(octoxycarbonylamino)phenyl]methoxycarbonyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 71626234
• Molecular Formula: C43H50N8O7
• Molecular Weight: 790.92 g/mol
• Exact Mass: 790.38
• IUPAC Name: methyl 3-[[1-methyl-2-[[4-[(Z)-N'-[[4-(octoxycarbonylamino)phenyl]methoxycarbonyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: CCCCCCCCOC(=O)Nc1ccc(COC(=O)/N=C(\N)c2ccc(NCc3nc4cc(C(=O)N(CCC(=O)OC)c5ccccn5)ccc4n3C)cc2)cc1
• InChI: InChI=1S/C43H50N8O7/c1-4-5-6-7-8-11-26-57-42(54)47-34-18-13-30(14-19-34)29-58-43(55)49-40(44)31-15-20-33(21-16-31)46-28-38-48-35-27-32(17-22-36(35)50(38)2)41(53)51(25-23-39(52)56-3)37-12-9-10-24-45-37/h9-10,12-22,24,27,46H,4-8,11,23,25-26,28-29H2,1-3H3,(H,47,54)(H2,44,49,55)
• InChIKey: DCDURGGKECQODE-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 192.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.92
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 methyl 3-[[1-methyl-2-[[4-[(Z)-N'-[[4-(octoxycarbonylamino)phenyl]methoxycarbonyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The IUPAC name of methyl 3-[[1-methyl-2-[[4-[(Z)-N'-[[4-(octoxycarbonylamino)phenyl]methoxycarbonyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 71626234) is methyl 3-[[1-methyl-2-[[4-[(Z)-N'-[[4-(octoxycarbonylamino)phenyl]methoxycarbonyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

What is the SMILES notation for methyl 3-[[1-methyl-2-[[4-[(Z)-N'-[[4-(octoxycarbonylamino)phenyl]methoxycarbonyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The canonical SMILES for methyl 3-[[1-methyl-2-[[4-[(Z)-N'-[[4-(octoxycarbonylamino)phenyl]methoxycarbonyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCCCCCCCOC(=O)Nc1ccc(COC(=O)/N=C(\N)c2ccc(NCc3nc4cc(C(=O)N(CCC(=O)OC)c5ccccn5)ccc4n3C)cc2)cc1.

What is the InChIKey of methyl 3-[[1-methyl-2-[[4-[(Z)-N'-[[4-(octoxycarbonylamino)phenyl]methoxycarbonyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The InChIKey is DCDURGGKECQODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N8O7/c1-4-5-6-7-8-11-26-57-42(54)47-34-18-13-30(14-19-34)29-58-43(55)49-40(44)31-15-20-33(21-16-31)46-28-38-48-35-27-32(17-22-36(35)50(38)2)41(53)51(25-23-39(52)56-3)37-12-9-10-24-45-37/h9-10,12-22,24,27,46H,4-8,11,23,25-26,28-29H2,1-3H3,(H,47,54)(H2,44,49,55).

What are the key properties of methyl 3-[[1-methyl-2-[[4-[(Z)-N'-[[4-(octoxycarbonylamino)phenyl]methoxycarbonyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

methyl 3-[[1-methyl-2-[[4-[(Z)-N'-[[4-(octoxycarbonylamino)phenyl]methoxycarbonyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 790.92 g/mol, XLogP of 7.74, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[1-methyl-2-[[4-[(Z)-N'-[[4-(octoxycarbonylamino)phenyl]methoxycarbonyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 71626234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).