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

C44H54N14O7 — CID 178003809

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

2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-(4-methyl-2-oxopiperazin-1-yl)but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 178003809) has the molecular formula C44H54N14O7 and a molecular weight of 891.01 g/mol. Its IUPAC name is 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-(4-methyl-2-oxopiperazin-1-yl)but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-(4-methyl-2-oxopiperazin-1-yl)but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
• PubChem CID: 178003809
• Molecular Formula: C44H54N14O7
• Molecular Weight: 891.01 g/mol
• Exact Mass: 890.43
• IUPAC Name: 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-(4-methyl-2-oxopiperazin-1-yl)but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
• SMILES: CC/N=C(\C=C(\C)N)C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC/C=C/CN3CCN(C)CC3=O)c21
• InChI: InChI=1S/C44H54N14O7/c1-7-48-32(19-26(3)45)41(62)51-43-49-30-21-28(39(46)60)23-34(64-6)37(30)56(43)14-9-10-15-57-38-31(50-44(57)52-42(63)33-20-27(4)53-58(33)8-2)22-29(40(47)61)24-35(38)65-18-12-11-13-55-17-16-54(5)25-36(55)59/h9-12,19-24H,7-8,13-18,25,45H2,1-6H3,(H2,46,60)(H2,47,61)(H,49,51,62)(H,50,52,63)/b10-9+,12-11+,26-19-,48-32+
• InChIKey: FUFUJJIVGQGSFX-ICDKUNBASA-N
• XLogP: 2.60
• TPSA: 278.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.01
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'}

Frequently Asked Questions

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

The IUPAC name of 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-(4-methyl-2-oxopiperazin-1-yl)but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide (CID 178003809) is 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-(4-methyl-2-oxopiperazin-1-yl)but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide.

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

The canonical SMILES for 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-(4-methyl-2-oxopiperazin-1-yl)but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide is CC/N=C(\C=C(\C)N)C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC/C=C/CN3CCN(C)CC3=O)c21.

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

The InChIKey is FUFUJJIVGQGSFX-ICDKUNBASA-N. The full InChI is InChI=1S/C44H54N14O7/c1-7-48-32(19-26(3)45)41(62)51-43-49-30-21-28(39(46)60)23-34(64-6)37(30)56(43)14-9-10-15-57-38-31(50-44(57)52-42(63)33-20-27(4)53-58(33)8-2)22-29(40(47)61)24-35(38)65-18-12-11-13-55-17-16-54(5)25-36(55)59/h9-12,19-24H,7-8,13-18,25,45H2,1-6H3,(H2,46,60)(H2,47,61)(H,49,51,62)(H,50,52,63)/b10-9+,12-11+,26-19-,48-32+.

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

2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-(4-methyl-2-oxopiperazin-1-yl)but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 891.01 g/mol, XLogP of 2.60, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-(4-methyl-2-oxopiperazin-1-yl)but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 178003809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).