1-[(E)-4-[7-[2-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]ethoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine;propane

C52H68N14O9 — CID 170571193

About 1-[(E)-4-[7-[2-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]ethoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine;propane

1-[(E)-4-[7-[2-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]ethoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine;propane (PubChem CID 170571193) has the molecular formula C52H68N14O9 and a molecular weight of 1033.20 g/mol. Its IUPAC name is 1-[(E)-4-[7-[2-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]ethoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine;propane.

Molecular Properties

• Compound Name: 1-[(E)-4-[7-[2-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]ethoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine;propane
• PubChem CID: 170571193
• Molecular Formula: C52H68N14O9
• Molecular Weight: 1033.20 g/mol
• Exact Mass: 1032.53
• IUPAC Name: 1-[(E)-4-[7-[2-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]ethoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine;propane
• SMILES: CCC.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC)nc2cc(C=O)cc(OCCC3CN(C(=O)CCN4C(=O)C=CC4=O)C3)c21.CCn1nc(C)cc1C=O.CN
• InChI: InChI=1S/C41H45N11O8.C7H10N2O.C3H8.CH5N/c1-5-52-30(16-24(2)47-52)39(58)46-41-45-29-19-27(38(42)57)20-31(59-4)36(29)51(41)13-7-6-12-50-37-28(44-40(50)43-3)17-26(23-53)18-32(37)60-15-11-25-21-48(22-25)33(54)10-14-49-34(55)8-9-35(49)56;1-3-9-7(5-10)4-6(2)8-9;1-3-2;1-2/h6-9,16-20,23,25H,5,10-15,21-22H2,1-4H3,(H2,42,57)(H,43,44)(H,45,46,58);4-5H,3H2,1-2H3;3H2,1-2H3;2H2,1H3/b7-6+
• InChIKey: BNYGHSJECLIRCH-ZMVRRDJGSA-N
• XLogP: 4.94
• TPSA: 291.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.20
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[7-[2-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]ethoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine;propane?

The IUPAC name of 1-[(E)-4-[7-[2-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]ethoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine;propane (CID 170571193) is 1-[(E)-4-[7-[2-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]ethoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine;propane.

What is the SMILES notation for 1-[(E)-4-[7-[2-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]ethoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine;propane?

The canonical SMILES for 1-[(E)-4-[7-[2-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]ethoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine;propane is CCC.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC)nc2cc(C=O)cc(OCCC3CN(C(=O)CCN4C(=O)C=CC4=O)C3)c21.CCn1nc(C)cc1C=O.CN.

What is the InChIKey of 1-[(E)-4-[7-[2-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]ethoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine;propane?

The InChIKey is BNYGHSJECLIRCH-ZMVRRDJGSA-N. The full InChI is InChI=1S/C41H45N11O8.C7H10N2O.C3H8.CH5N/c1-5-52-30(16-24(2)47-52)39(58)46-41-45-29-19-27(38(42)57)20-31(59-4)36(29)51(41)13-7-6-12-50-37-28(44-40(50)43-3)17-26(23-53)18-32(37)60-15-11-25-21-48(22-25)33(54)10-14-49-34(55)8-9-35(49)56;1-3-9-7(5-10)4-6(2)8-9;1-3-2;1-2/h6-9,16-20,23,25H,5,10-15,21-22H2,1-4H3,(H2,42,57)(H,43,44)(H,45,46,58);4-5H,3H2,1-2H3;3H2,1-2H3;2H2,1H3/b7-6+;;;.

What are the key properties of 1-[(E)-4-[7-[2-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]ethoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine;propane?

1-[(E)-4-[7-[2-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]ethoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine;propane has a molecular weight of 1033.20 g/mol, XLogP of 4.94, 20 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[7-[2-[1-[3-(2,5-dioxopyrrol-1-yl)propanoyl]azetidin-3-yl]ethoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine;propane is sourced from PubChem (CID 170571193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).