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-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane

C45H57N15O6 — CID 178003787

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-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane

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-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane (PubChem CID 178003787) has the molecular formula C45H57N15O6 and a molecular weight of 904.05 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-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane.

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-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane
• PubChem CID: 178003787
• Molecular Formula: C45H57N15O6
• Molecular Weight: 904.05 g/mol
• Exact Mass: 903.46
• 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-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane
• SMILES: CC.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/Cn3cc(NC)cn3)c21
• InChI: InChI=1S/C43H51N15O6.C2H6/c1-7-48-32(17-25(3)44)40(61)52-42-50-30-19-27(38(45)59)21-34(63-6)36(30)56(42)14-9-10-15-57-37-31(51-43(57)53-41(62)33-18-26(4)54-58(33)8-2)20-28(39(46)60)22-35(37)64-16-12-11-13-55-24-29(47-5)23-49-55;1-2/h9-12,17-24,47H,7-8,13-16,44H2,1-6H3,(H2,45,59)(H2,46,60)(H,50,52,61)(H,51,53,62);1-2H3/b10-9+,12-11+,25-17-,48-32+
• InChIKey: ZXPNQCUZEOQXRV-KYAGSVIVSA-N
• XLogP: 4.79
• TPSA: 284.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.05
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane?

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-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane (CID 178003787) 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-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane.

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-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane?

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-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane is CC.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/Cn3cc(NC)cn3)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-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane?

The InChIKey is ZXPNQCUZEOQXRV-KYAGSVIVSA-N. The full InChI is InChI=1S/C43H51N15O6.C2H6/c1-7-48-32(17-25(3)44)40(61)52-42-50-30-19-27(38(45)59)21-34(63-6)36(30)56(42)14-9-10-15-57-37-31(51-43(57)53-41(62)33-18-26(4)54-58(33)8-2)20-28(39(46)60)22-35(37)64-16-12-11-13-55-24-29(47-5)23-49-55;1-2/h9-12,17-24,47H,7-8,13-16,44H2,1-6H3,(H2,45,59)(H2,46,60)(H,50,52,61)(H,51,53,62);1-2H3/b10-9+,12-11+,25-17-,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-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane?

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-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane has a molecular weight of 904.05 g/mol, XLogP of 4.79, 20 rotatable bonds, 6 hydrogen bond donors, and 17 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-(methylamino)pyrazol-1-yl]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane is sourced from PubChem (CID 178003787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).