1-[(E)-4-[7-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]ethoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

C43H52N14O7 — CID 176944450

About 1-[(E)-4-[7-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]ethoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

1-[(E)-4-[7-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]ethoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 176944450) has the molecular formula C43H52N14O7 and a molecular weight of 876.98 g/mol. Its IUPAC name is 1-[(E)-4-[7-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]ethoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[7-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]ethoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• PubChem CID: 176944450
• Molecular Formula: C43H52N14O7
• Molecular Weight: 876.98 g/mol
• Exact Mass: 876.41
• IUPAC Name: 1-[(E)-4-[7-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]ethoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCN3C[C@H]4COC[C@H]4C3)c2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
• InChI: InChI=1S/C43H52N14O7/c1-6-56-31(14-23(3)51-56)40(60)49-42-48-30-16-26(39(46)59)18-33(64-13-12-53-19-27-21-63-22-28(27)20-53)36(30)55(42)11-9-8-10-54-35-29(15-25(38(45)58)17-32(35)62-5)47-43(54)50-41(61)37-34(44)24(4)52-57(37)7-2/h8-9,14-18,27-28H,6-7,10-13,19-22,44H2,1-5H3,(H2,45,58)(H2,46,59)(H,47,50,61)(H,48,49,60)/b9-8+/t27-,28+
• InChIKey: QWHNQXGVMHSYHY-JMEAXQDFSA-N
• XLogP: 2.94
• TPSA: 272.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.98
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[7-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]ethoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[7-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]ethoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 176944450) is 1-[(E)-4-[7-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]ethoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[7-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]ethoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[7-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]ethoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCN3C[C@H]4COC[C@H]4C3)c2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21.

What is the InChIKey of 1-[(E)-4-[7-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]ethoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The InChIKey is QWHNQXGVMHSYHY-JMEAXQDFSA-N. The full InChI is InChI=1S/C43H52N14O7/c1-6-56-31(14-23(3)51-56)40(60)49-42-48-30-16-26(39(46)59)18-33(64-13-12-53-19-27-21-63-22-28(27)20-53)36(30)55(42)11-9-8-10-54-35-29(15-25(38(45)58)17-32(35)62-5)47-43(54)50-41(61)37-34(44)24(4)52-57(37)7-2/h8-9,14-18,27-28H,6-7,10-13,19-22,44H2,1-5H3,(H2,45,58)(H2,46,59)(H,47,50,61)(H,48,49,60)/b9-8+/t27-,28+.

What are the key properties of 1-[(E)-4-[7-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]ethoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

1-[(E)-4-[7-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]ethoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 876.98 g/mol, XLogP of 2.94, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[7-[2-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]ethoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 176944450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).