1-[(E)-4-[6-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide

C39H46N12O6 — CID 131999894

About 1-[(E)-4-[6-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide

1-[(E)-4-[6-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide (PubChem CID 131999894) has the molecular formula C39H46N12O6 and a molecular weight of 778.87 g/mol. Its IUPAC name is 1-[(E)-4-[6-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[6-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide
• PubChem CID: 131999894
• Molecular Formula: C39H46N12O6
• Molecular Weight: 778.87 g/mol
• Exact Mass: 778.37
• IUPAC Name: 1-[(E)-4-[6-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide
• SMILES: CCc1cc(C(=O)Nc2nc3ccc(C(N)=O)cc3n2C/C=C/Cn2c(NC(=O)c3cc(CC)nn3CC)nc3cc(C(N)=O)cc(OCCCO)c32)n(CC)n1
• InChI: InChI=1S/C39H46N12O6/c1-5-25-21-30(50(7-3)46-25)36(55)44-38-42-27-13-12-23(34(40)53)19-29(27)48(38)14-9-10-15-49-33-28(18-24(35(41)54)20-32(33)57-17-11-16-52)43-39(49)45-37(56)31-22-26(6-2)47-51(31)8-4/h9-10,12-13,18-22,52H,5-8,11,14-17H2,1-4H3,(H2,40,53)(H2,41,54)(H,42,44,55)(H,43,45,56)/b10-9+
• InChIKey: UAUJQBYOWRXCAX-MDZDMXLPSA-N
• XLogP: 3.66
• TPSA: 245.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.87
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[6-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[6-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide (CID 131999894) is 1-[(E)-4-[6-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[6-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[6-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide is CCc1cc(C(=O)Nc2nc3ccc(C(N)=O)cc3n2C/C=C/Cn2c(NC(=O)c3cc(CC)nn3CC)nc3cc(C(N)=O)cc(OCCCO)c32)n(CC)n1.

What is the InChIKey of 1-[(E)-4-[6-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide?

The InChIKey is UAUJQBYOWRXCAX-MDZDMXLPSA-N. The full InChI is InChI=1S/C39H46N12O6/c1-5-25-21-30(50(7-3)46-25)36(55)44-38-42-27-13-12-23(34(40)53)19-29(27)48(38)14-9-10-15-49-33-28(18-24(35(41)54)20-32(33)57-17-11-16-52)43-39(49)45-37(56)31-22-26(6-2)47-51(31)8-4/h9-10,12-13,18-22,52H,5-8,11,14-17H2,1-4H3,(H2,40,53)(H2,41,54)(H,42,44,55)(H,43,45,56)/b10-9+.

What are the key properties of 1-[(E)-4-[6-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide?

1-[(E)-4-[6-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide has a molecular weight of 778.87 g/mol, XLogP of 3.66, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[6-carbamoyl-2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide is sourced from PubChem (CID 131999894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).