methyl N-[1-[4-(2-methoxyethoxy)-2-[5-[4-[6-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H57N7O6 — CID 91164293

About methyl N-[1-[4-(2-methoxyethoxy)-2-[5-[4-[6-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[4-(2-methoxyethoxy)-2-[5-[4-[6-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91164293) has the molecular formula C47H57N7O6 and a molecular weight of 816.02 g/mol. Its IUPAC name is methyl N-[1-[4-(2-methoxyethoxy)-2-[5-[4-[6-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[4-(2-methoxyethoxy)-2-[5-[4-[6-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91164293
• Molecular Formula: C47H57N7O6
• Molecular Weight: 816.02 g/mol
• Exact Mass: 815.44
• IUPAC Name: methyl N-[1-[4-(2-methoxyethoxy)-2-[5-[4-[6-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COCCOC1CC(c2ncc(-c3ccc(-c4ccc5cc(-c6cnc(C7CC8(CC8)CN7C(=O)CC(C)C)[nH]6)ccc5c4)cc3)[nH]2)N(C(=O)C(NC(=O)OC)C(C)C)C1
• InChI: InChI=1S/C47H57N7O6/c1-28(2)19-41(55)54-27-47(15-16-47)23-40(54)44-49-25-38(51-44)35-14-13-33-20-32(11-12-34(33)21-35)30-7-9-31(10-8-30)37-24-48-43(50-37)39-22-36(60-18-17-58-5)26-53(39)45(56)42(29(3)4)52-46(57)59-6/h7-14,20-21,24-25,28-29,36,39-40,42H,15-19,22-23,26-27H2,1-6H3,(H,48,50)(H,49,51)(H,52,57)
• InChIKey: COCZULFXJYOLKZ-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 154.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.02
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-(2-methoxyethoxy)-2-[5-[4-[6-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[4-(2-methoxyethoxy)-2-[5-[4-[6-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91164293) is methyl N-[1-[4-(2-methoxyethoxy)-2-[5-[4-[6-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[4-(2-methoxyethoxy)-2-[5-[4-[6-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[4-(2-methoxyethoxy)-2-[5-[4-[6-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COCCOC1CC(c2ncc(-c3ccc(-c4ccc5cc(-c6cnc(C7CC8(CC8)CN7C(=O)CC(C)C)[nH]6)ccc5c4)cc3)[nH]2)N(C(=O)C(NC(=O)OC)C(C)C)C1.

What is the InChIKey of methyl N-[1-[4-(2-methoxyethoxy)-2-[5-[4-[6-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is COCZULFXJYOLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57N7O6/c1-28(2)19-41(55)54-27-47(15-16-47)23-40(54)44-49-25-38(51-44)35-14-13-33-20-32(11-12-34(33)21-35)30-7-9-31(10-8-30)37-24-48-43(50-37)39-22-36(60-18-17-58-5)26-53(39)45(56)42(29(3)4)52-46(57)59-6/h7-14,20-21,24-25,28-29,36,39-40,42H,15-19,22-23,26-27H2,1-6H3,(H,48,50)(H,49,51)(H,52,57).

What are the key properties of methyl N-[1-[4-(2-methoxyethoxy)-2-[5-[4-[6-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[4-(2-methoxyethoxy)-2-[5-[4-[6-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 816.02 g/mol, XLogP of 8.07, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[4-(2-methoxyethoxy)-2-[5-[4-[6-[2-[5-(3-methylbutanoyl)-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91164293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).