methyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-3a,7a-dihydrobenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate

C44H55N13O8S — CID 155041337

About methyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-3a,7a-dihydrobenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate

methyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-3a,7a-dihydrobenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate (PubChem CID 155041337) has the molecular formula C44H55N13O8S and a molecular weight of 926.07 g/mol. Its IUPAC name is methyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-3a,7a-dihydrobenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-3a,7a-dihydrobenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate
• PubChem CID: 155041337
• Molecular Formula: C44H55N13O8S
• Molecular Weight: 926.07 g/mol
• Exact Mass: 925.40
• IUPAC Name: methyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-3a,7a-dihydrobenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate
• SMILES: CCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CCN(C(=O)OC)CC3)c2n1C/C=C/CN1C(NC(=O)c2cc(C)nn2CC)=NC2C=C(C(N)=O)C=C(OC)C21
• InChI: InChI=1S/C44H55N13O8S/c1-7-29-37(66-26(4)47-29)41(61)51-43-49-31-22-28(39(46)59)24-34(65-19-11-12-53-15-17-54(18-16-53)44(62)64-6)36(31)56(43)14-10-9-13-55-35-30(21-27(38(45)58)23-33(35)63-5)48-42(55)50-40(60)32-20-25(3)52-57(32)8-2/h9-10,20-24,30,35H,7-8,11-19H2,1-6H3,(H2,45,58)(H2,46,59)(H,48,50,60)(H,49,51,61)/b10-9+
• InChIKey: JQOCUZPNJOVOFL-MDZDMXLPSA-N
• XLogP: 2.74
• TPSA: 259.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.07
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-3a,7a-dihydrobenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate?

The IUPAC name of methyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-3a,7a-dihydrobenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate (CID 155041337) is methyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-3a,7a-dihydrobenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate.

What is the SMILES notation for methyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-3a,7a-dihydrobenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate?

The canonical SMILES for methyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-3a,7a-dihydrobenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate is CCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CCN(C(=O)OC)CC3)c2n1C/C=C/CN1C(NC(=O)c2cc(C)nn2CC)=NC2C=C(C(N)=O)C=C(OC)C21.

What is the InChIKey of methyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-3a,7a-dihydrobenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate?

The InChIKey is JQOCUZPNJOVOFL-MDZDMXLPSA-N. The full InChI is InChI=1S/C44H55N13O8S/c1-7-29-37(66-26(4)47-29)41(61)51-43-49-31-22-28(39(46)59)24-34(65-19-11-12-53-15-17-54(18-16-53)44(62)64-6)36(31)56(43)14-10-9-13-55-35-30(21-27(38(45)58)23-33(35)63-5)48-42(55)50-40(60)32-20-25(3)52-57(32)8-2/h9-10,20-24,30,35H,7-8,11-19H2,1-6H3,(H2,45,58)(H2,46,59)(H,48,50,60)(H,49,51,61)/b10-9+.

What are the key properties of methyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-3a,7a-dihydrobenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate?

methyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-3a,7a-dihydrobenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate has a molecular weight of 926.07 g/mol, XLogP of 2.74, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-3a,7a-dihydrobenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 155041337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).