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

C38H44N12O6S — CID 178034004

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

1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanyloxypropoxy)benzimidazole-5-carboxamide (PubChem CID 178034004) has the molecular formula C38H44N12O6S and a molecular weight of 796.91 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]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanyloxypropoxy)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]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanyloxypropoxy)benzimidazole-5-carboxamide
• PubChem CID: 178034004
• Molecular Formula: C38H44N12O6S
• Molecular Weight: 796.91 g/mol
• Exact Mass: 796.32
• IUPAC Name: 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanyloxypropoxy)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(OCCCOSC)c21
• InChI: InChI=1S/C38H44N12O6S/c1-6-49-29(17-22(3)45-49)35(53)43-37-41-26-19-24(33(39)51)11-12-28(26)47(37)13-8-9-14-48-32-27(20-25(34(40)52)21-31(32)55-15-10-16-56-57-5)42-38(48)44-36(54)30-18-23(4)46-50(30)7-2/h8-9,11-12,17-21H,6-7,10,13-16H2,1-5H3,(H2,39,51)(H2,40,52)(H,41,43,53)(H,42,44,54)/b9-8+
• InChIKey: KLLFLYRMTSQQEY-CMDGGOBGSA-N
• XLogP: 4.46
• TPSA: 234.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.91
LogP ≤ 5	4.46
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': 'sulfur_oxygen_single_bond', '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]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanyloxypropoxy)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]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanyloxypropoxy)benzimidazole-5-carboxamide (CID 178034004) is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanyloxypropoxy)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]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanyloxypropoxy)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]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanyloxypropoxy)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(OCCCOSC)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]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanyloxypropoxy)benzimidazole-5-carboxamide?

The InChIKey is KLLFLYRMTSQQEY-CMDGGOBGSA-N. The full InChI is InChI=1S/C38H44N12O6S/c1-6-49-29(17-22(3)45-49)35(53)43-37-41-26-19-24(33(39)51)11-12-28(26)47(37)13-8-9-14-48-32-27(20-25(34(40)52)21-31(32)55-15-10-16-56-57-5)42-38(48)44-36(54)30-18-23(4)46-50(30)7-2/h8-9,11-12,17-21H,6-7,10,13-16H2,1-5H3,(H2,39,51)(H2,40,52)(H,41,43,53)(H,42,44,54)/b9-8+.

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]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanyloxypropoxy)benzimidazole-5-carboxamide?

1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanyloxypropoxy)benzimidazole-5-carboxamide has a molecular weight of 796.91 g/mol, XLogP of 4.46, 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]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methylsulfanyloxypropoxy)benzimidazole-5-carboxamide is sourced from PubChem (CID 178034004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).