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

C₃₈H₄₄N₁₂O₇ — CID 155786980

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

1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 155786980) has the molecular formula C₃₈H₄₄N₁₂O₇ and a molecular weight of 780.85 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• PubChem CID: 155786980
• Molecular Formula: C₃₈H₄₄N₁₂O₇
• Molecular Weight: 780.85 g/mol
• Exact Mass: 780.35
• IUPAC Name: 1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• SMILES: CCc1nn(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
• InChI: InChI=1S/C38H44N12O7/c1-6-25-24(20-47(4)46-25)35(54)43-37-42-27-17-23(34(40)53)19-30(57-14-10-13-51)32(27)49(37)12-9-8-11-48-31-26(16-22(33(39)52)18-29(31)56-5)41-38(48)44-36(55)28-15-21(3)45-50(28)7-2/h8-9,15-20,51H,6-7,10-14H2,1-5H3,(H2,39,52)(H2,40,53)(H,41,44,55)(H,42,43,54)/b9-8+
• InChIKey: BARVLWGEXXBNMM-CMDGGOBGSA-N
• XLogP: 2.94
• TPSA: 254.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.85
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	5
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'}

Frequently Asked Questions

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

The IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 155786980) is 1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

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

The canonical SMILES for 1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is CCc1nn(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21.

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

The InChIKey is BARVLWGEXXBNMM-CMDGGOBGSA-N. The full InChI is InChI=1S/C38H44N12O7/c1-6-25-24(20-47(4)46-25)35(54)43-37-42-27-17-23(34(40)53)19-30(57-14-10-13-51)32(27)49(37)12-9-8-11-48-31-26(16-22(33(39)52)18-29(31)56-5)41-38(48)44-36(55)28-15-21(3)45-50(28)7-2/h8-9,15-20,51H,6-7,10-14H2,1-5H3,(H2,39,52)(H2,40,53)(H,41,44,55)(H,42,43,54)/b9-8+.

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

1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 780.85 g/mol, XLogP of 2.94, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[5-carbamoyl-2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 155786980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155786980 — identifiers, structure, computed properties (public domain)

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