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-[2-(oxan-3-yl)ethoxy]benzimidazole-5-carboxamide

C41H48N12O6 — CID 175149760

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-[2-(oxan-3-yl)ethoxy]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-[2-(oxan-3-yl)ethoxy]benzimidazole-5-carboxamide (PubChem CID 175149760) has the molecular formula C41H48N12O6 and a molecular weight of 804.91 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-[2-(oxan-3-yl)ethoxy]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-[2-(oxan-3-yl)ethoxy]benzimidazole-5-carboxamide
• PubChem CID: 175149760
• Molecular Formula: C41H48N12O6
• Molecular Weight: 804.91 g/mol
• Exact Mass: 804.38
• 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-[2-(oxan-3-yl)ethoxy]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(OCCC3CCCOC3)c21
• InChI: InChI=1S/C41H48N12O6/c1-5-52-32(18-24(3)48-52)38(56)46-40-44-29-20-27(36(42)54)11-12-31(29)50(40)14-7-8-15-51-35-30(45-41(51)47-39(57)33-19-25(4)49-53(33)6-2)21-28(37(43)55)22-34(35)59-17-13-26-10-9-16-58-23-26/h7-8,11-12,18-22,26H,5-6,9-10,13-17,23H2,1-4H3,(H2,42,54)(H2,43,55)(H,44,46,56)(H,45,47,57)/b8-7+
• InChIKey: KVCCEIOTVWWDRB-BQYQJAHWSA-N
• XLogP: 4.59
• TPSA: 234.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.91
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[2-(oxan-3-yl)ethoxy]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-[2-(oxan-3-yl)ethoxy]benzimidazole-5-carboxamide (CID 175149760) 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-[2-(oxan-3-yl)ethoxy]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-[2-(oxan-3-yl)ethoxy]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-[2-(oxan-3-yl)ethoxy]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(OCCC3CCCOC3)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-[2-(oxan-3-yl)ethoxy]benzimidazole-5-carboxamide?

The InChIKey is KVCCEIOTVWWDRB-BQYQJAHWSA-N. The full InChI is InChI=1S/C41H48N12O6/c1-5-52-32(18-24(3)48-52)38(56)46-40-44-29-20-27(36(42)54)11-12-31(29)50(40)14-7-8-15-51-35-30(45-41(51)47-39(57)33-19-25(4)49-53(33)6-2)21-28(37(43)55)22-34(35)59-17-13-26-10-9-16-58-23-26/h7-8,11-12,18-22,26H,5-6,9-10,13-17,23H2,1-4H3,(H2,42,54)(H2,43,55)(H,44,46,56)(H,45,47,57)/b8-7+.

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-[2-(oxan-3-yl)ethoxy]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-[2-(oxan-3-yl)ethoxy]benzimidazole-5-carboxamide has a molecular weight of 804.91 g/mol, XLogP of 4.59, 16 rotatable bonds, 4 hydrogen bond donors, and 14 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-[2-(oxan-3-yl)ethoxy]benzimidazole-5-carboxamide is sourced from PubChem (CID 175149760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).