methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-5-methoxycarbonyl-7-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate

C49H61N11O10S — CID 164738870

About methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-5-methoxycarbonyl-7-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate

methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-5-methoxycarbonyl-7-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate (PubChem CID 164738870) has the molecular formula C49H61N11O10S and a molecular weight of 996.16 g/mol. Its IUPAC name is methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-5-methoxycarbonyl-7-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]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-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-5-methoxycarbonyl-7-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate
• PubChem CID: 164738870
• Molecular Formula: C49H61N11O10S
• Molecular Weight: 996.16 g/mol
• Exact Mass: 995.43
• IUPAC Name: methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-5-methoxycarbonyl-7-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate
• SMILES: CCc1nc(C)sc1C(=O)Nc1nc2cc(C(=O)OC)cc(OCCCN3CCN(C(=O)OC(C)(C)C)CC3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)OC)cc(OC)c21
• InChI: InChI=1S/C49H61N11O10S/c1-11-33-41(71-30(4)50-33)43(62)54-47-52-35-26-32(45(64)68-10)28-38(69-23-15-16-56-19-21-57(22-20-56)48(65)70-49(5,6)7)40(35)59(47)18-14-13-17-58-39-34(25-31(44(63)67-9)27-37(39)66-8)51-46(58)53-42(61)36-24-29(3)55-60(36)12-2/h13-14,24-28H,11-12,15-23H2,1-10H3,(H,51,53,61)(H,52,54,62)/b14-13+
• InChIKey: DRQNHBOTTPTQFD-BUHFOSPRSA-N
• XLogP: 6.90
• TPSA: 228.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.16
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-5-methoxycarbonyl-7-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]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-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-5-methoxycarbonyl-7-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate (CID 164738870) is methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-5-methoxycarbonyl-7-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]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-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-5-methoxycarbonyl-7-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]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-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-5-methoxycarbonyl-7-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate is CCc1nc(C)sc1C(=O)Nc1nc2cc(C(=O)OC)cc(OCCCN3CCN(C(=O)OC(C)(C)C)CC3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)OC)cc(OC)c21.

What is the InChIKey of methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-5-methoxycarbonyl-7-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate?

The InChIKey is DRQNHBOTTPTQFD-BUHFOSPRSA-N. The full InChI is InChI=1S/C49H61N11O10S/c1-11-33-41(71-30(4)50-33)43(62)54-47-52-35-26-32(45(64)68-10)28-38(69-23-15-16-56-19-21-57(22-20-56)48(65)70-49(5,6)7)40(35)59(47)18-14-13-17-58-39-34(25-31(44(63)67-9)27-37(39)66-8)51-46(58)53-42(61)36-24-29(3)55-60(36)12-2/h13-14,24-28H,11-12,15-23H2,1-10H3,(H,51,53,61)(H,52,54,62)/b14-13+.

What are the key properties of methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-5-methoxycarbonyl-7-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate?

methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-5-methoxycarbonyl-7-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate has a molecular weight of 996.16 g/mol, XLogP of 6.90, 18 rotatable bonds, 2 hydrogen bond donors, and 19 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-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]-5-methoxycarbonyl-7-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate is sourced from PubChem (CID 164738870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).