1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

C43H51N13O7 — CID 171561634

About 1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 171561634) has the molecular formula C43H51N13O7 and a molecular weight of 861.96 g/mol. Its IUPAC name is 1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• PubChem CID: 171561634
• Molecular Formula: C43H51N13O7
• Molecular Weight: 861.96 g/mol
• Exact Mass: 861.40
• IUPAC Name: 1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• SMILES: CC/N=C(/C=C(/C)N)C(=O)Nc1nc2cc(C(N)=O)cc(OCC#CCN3CCOCC3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
• InChI: InChI=1S/C43H51N13O7/c1-6-47-32(20-26(3)44)40(59)50-42-49-31-23-29(39(46)58)25-35(63-17-11-10-12-53-15-18-62-19-16-53)37(31)55(42)14-9-8-13-54-36-30(22-28(38(45)57)24-34(36)61-5)48-43(54)51-41(60)33-21-27(4)52-56(33)7-2/h8-9,20-25H,6-7,12-19,44H2,1-5H3,(H2,45,57)(H2,46,58)(H,48,51,60)(H,49,50,59)/b9-8+,26-20-,47-32-
• InChIKey: DIVQGBSUUMIUJY-QICWGYOYSA-N
• XLogP: 2.60
• TPSA: 267.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.96
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 171561634) is 1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is CC/N=C(/C=C(/C)N)C(=O)Nc1nc2cc(C(N)=O)cc(OCC#CCN3CCOCC3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21.

What is the InChIKey of 1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The InChIKey is DIVQGBSUUMIUJY-QICWGYOYSA-N. The full InChI is InChI=1S/C43H51N13O7/c1-6-47-32(20-26(3)44)40(59)50-42-49-31-23-29(39(46)58)25-35(63-17-11-10-12-53-15-18-62-19-16-53)37(31)55(42)14-9-8-13-54-36-30(22-28(38(45)57)24-34(36)61-5)48-43(54)51-41(60)33-21-27(4)52-56(33)7-2/h8-9,20-25H,6-7,12-19,44H2,1-5H3,(H2,45,57)(H2,46,58)(H,48,51,60)(H,49,50,59)/b9-8+,26-20-,47-32-.

What are the key properties of 1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 861.96 g/mol, XLogP of 2.60, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 171561634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).