1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxamide

C41H48N14O6 — CID 176944583

About 1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxamide

1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 176944583) has the molecular formula C41H48N14O6 and a molecular weight of 832.93 g/mol. Its IUPAC name is 1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxamide
• PubChem CID: 176944583
• Molecular Formula: C41H48N14O6
• Molecular Weight: 832.93 g/mol
• Exact Mass: 832.39
• IUPAC Name: 1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(CN3CC4(COC4)C3)c2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
• InChI: InChI=1S/C41H48N14O6/c1-6-54-29(12-22(3)49-54)37(58)47-39-45-27-14-24(35(43)56)13-26(17-51-18-41(19-51)20-61-21-41)32(27)52(39)10-8-9-11-53-33-28(15-25(36(44)57)16-30(33)60-5)46-40(53)48-38(59)34-31(42)23(4)50-55(34)7-2/h8-9,12-16H,6-7,10-11,17-21,42H2,1-5H3,(H2,43,56)(H2,44,57)(H,45,47,58)(H,46,48,59)/b9-8+
• InChIKey: XSFPDWJUMYCLBT-CMDGGOBGSA-N
• XLogP: 2.82
• TPSA: 263.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.93
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxamide (CID 176944583) is 1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(CN3CC4(COC4)C3)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-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxamide?

The InChIKey is XSFPDWJUMYCLBT-CMDGGOBGSA-N. The full InChI is InChI=1S/C41H48N14O6/c1-6-54-29(12-22(3)49-54)37(58)47-39-45-27-14-24(35(43)56)13-26(17-51-18-41(19-51)20-61-21-41)32(27)52(39)10-8-9-11-53-33-28(15-25(36(44)57)16-30(33)60-5)46-40(53)48-38(59)34-31(42)23(4)50-55(34)7-2/h8-9,12-16H,6-7,10-11,17-21,42H2,1-5H3,(H2,43,56)(H2,44,57)(H,45,47,58)(H,46,48,59)/b9-8+.

What are the key properties of 1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxamide?

1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 832.93 g/mol, XLogP of 2.82, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 176944583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).