methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate

C45H48N10O9 — CID 170380561

About methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate

methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate (PubChem CID 170380561) has the molecular formula C45H48N10O9 and a molecular weight of 872.94 g/mol. Its IUPAC name is methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate
• PubChem CID: 170380561
• Molecular Formula: C45H48N10O9
• Molecular Weight: 872.94 g/mol
• Exact Mass: 872.36
• IUPAC Name: methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)OC)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)OC)cc(OCc3ccc(OC)cc3)c21
• InChI: InChI=1S/C45H48N10O9/c1-9-54-34(19-26(3)50-54)40(56)48-44-46-32-21-29(42(58)62-7)23-36(61-6)38(32)52(44)17-11-12-18-53-39-33(47-45(53)49-41(57)35-20-27(4)51-55(35)10-2)22-30(43(59)63-8)24-37(39)64-25-28-13-15-31(60-5)16-14-28/h11-16,19-24H,9-10,17-18,25H2,1-8H3,(H,46,48,56)(H,47,49,57)/b12-11+
• InChIKey: YZSIEKOGKQJTMY-VAWYXSNFSA-N
• XLogP: 6.37
• TPSA: 209.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.94
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate (CID 170380561) is methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)OC)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)OC)cc(OCc3ccc(OC)cc3)c21.

What is the InChIKey of methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate?

The InChIKey is YZSIEKOGKQJTMY-VAWYXSNFSA-N. The full InChI is InChI=1S/C45H48N10O9/c1-9-54-34(19-26(3)50-54)40(56)48-44-46-32-21-29(42(58)62-7)23-36(61-6)38(32)52(44)17-11-12-18-53-39-33(47-45(53)49-41(57)35-20-27(4)51-55(35)10-2)22-30(43(59)63-8)24-37(39)64-25-28-13-15-31(60-5)16-14-28/h11-16,19-24H,9-10,17-18,25H2,1-8H3,(H,46,48,56)(H,47,49,57)/b12-11+.

What are the key properties of methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate?

methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate has a molecular weight of 872.94 g/mol, XLogP of 6.37, 17 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonyl-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate is sourced from PubChem (CID 170380561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).