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

C44H55N13O7S2 — CID 167025590

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

methyl 4-[3-[3-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate (PubChem CID 167025590) has the molecular formula C44H55N13O7S2 and a molecular weight of 942.14 g/mol. Its IUPAC name is methyl 4-[3-[3-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-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-[3-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate
• PubChem CID: 167025590
• Molecular Formula: C44H55N13O7S2
• Molecular Weight: 942.14 g/mol
• Exact Mass: 941.38
• IUPAC Name: methyl 4-[3-[3-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-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)nc2cc(C(N)O)cc(SC)c21
• InChI: InChI=1S/C44H55N13O7S2/c1-7-29-37(66-26(4)47-29)41(61)51-43-48-30-21-27(38(45)58)23-33(64-19-11-12-53-15-17-54(18-16-53)44(62)63-5)35(30)55(43)13-9-10-14-56-36-31(22-28(39(46)59)24-34(36)65-6)49-42(56)50-40(60)32-20-25(3)52-57(32)8-2/h9-10,20-24,39,59H,7-8,11-19,46H2,1-6H3,(H2,45,58)(H,48,51,61)(H,49,50,60)/b10-9+
• InChIKey: SWPZGQKOUYDPMW-MDZDMXLPSA-N
• XLogP: 4.92
• TPSA: 255.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.14
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-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-[3-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate (CID 167025590) is methyl 4-[3-[3-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-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-[3-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-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-[3-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-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)nc2cc(C(N)O)cc(SC)c21.

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

The InChIKey is SWPZGQKOUYDPMW-MDZDMXLPSA-N. The full InChI is InChI=1S/C44H55N13O7S2/c1-7-29-37(66-26(4)47-29)41(61)51-43-48-30-21-27(38(45)58)23-33(64-19-11-12-53-15-17-54(18-16-53)44(62)63-5)35(30)55(43)13-9-10-14-56-36-31(22-28(39(46)59)24-34(36)65-6)49-42(56)50-40(60)32-20-25(3)52-57(32)8-2/h9-10,20-24,39,59H,7-8,11-19,46H2,1-6H3,(H2,45,58)(H,48,51,61)(H,49,50,60)/b10-9+.

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

methyl 4-[3-[3-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate has a molecular weight of 942.14 g/mol, XLogP of 4.92, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[3-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-2-[(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 167025590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).