1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-dimethylphosphoryloxypropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

C39H47N12O7P — CID 159101361

About 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-dimethylphosphoryloxypropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-dimethylphosphoryloxypropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (PubChem CID 159101361) has the molecular formula C39H47N12O7P and a molecular weight of 826.86 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-dimethylphosphoryloxypropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-dimethylphosphoryloxypropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
• PubChem CID: 159101361
• Molecular Formula: C39H47N12O7P
• Molecular Weight: 826.86 g/mol
• Exact Mass: 826.34
• IUPAC Name: 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-dimethylphosphoryloxypropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCOP(C)(C)=O)c21
• InChI: InChI=1S/C39H47N12O7P/c1-7-50-30(18-23(3)46-50)36(54)44-38-42-27-20-25(34(40)52)12-13-29(27)48(38)14-9-10-15-49-33-28(43-39(49)45-37(55)31-19-24(4)47-51(31)8-2)21-26(35(41)53)22-32(33)57-16-11-17-58-59(5,6)56/h9-10,12-13,18-22H,7-8,11,14-17H2,1-6H3,(H2,40,52)(H2,41,53)(H,42,44,54)(H,43,45,55)/b10-9+
• InChIKey: KDIANVGUACBNBK-MDZDMXLPSA-N
• XLogP: 4.72
• TPSA: 251.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.86
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-dimethylphosphoryloxypropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-dimethylphosphoryloxypropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (CID 159101361) is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-dimethylphosphoryloxypropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-dimethylphosphoryloxypropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-dimethylphosphoryloxypropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCOP(C)(C)=O)c21.

What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-dimethylphosphoryloxypropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The InChIKey is KDIANVGUACBNBK-MDZDMXLPSA-N. The full InChI is InChI=1S/C39H47N12O7P/c1-7-50-30(18-23(3)46-50)36(54)44-38-42-27-20-25(34(40)52)12-13-29(27)48(38)14-9-10-15-49-33-28(43-39(49)45-37(55)31-19-24(4)47-51(31)8-2)21-26(35(41)53)22-32(33)57-16-11-17-58-59(5,6)56/h9-10,12-13,18-22H,7-8,11,14-17H2,1-6H3,(H2,40,52)(H2,41,53)(H,42,44,54)(H,43,45,55)/b10-9+.

What are the key properties of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-dimethylphosphoryloxypropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-dimethylphosphoryloxypropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide has a molecular weight of 826.86 g/mol, XLogP of 4.72, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-dimethylphosphoryloxypropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 159101361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).