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

C49H60N8O8 — CID 66621235

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

methyl N-[1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-4H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 66621235) has the molecular formula C49H60N8O8 and a molecular weight of 889.07 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-4H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-4H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 66621235
• Molecular Formula: C49H60N8O8
• Molecular Weight: 889.07 g/mol
• Exact Mass: 888.45
• IUPAC Name: methyl N-[1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-4H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COCCOC1CC(c2ncc(-c3ccc(-c4ccc5cc(C6=NC(C7CC8(CC8)CN7C(=O)C(NC(=O)OC)C(C)C)=NC6)ccc5c4)cc3)[nH]2)N(C(=O)C(NC(=O)OC)C(C)C)C1
• InChI: InChI=1S/C49H60N8O8/c1-28(2)41(54-47(60)63-6)45(58)56-26-36(65-19-18-62-5)22-39(56)43-50-24-37(52-43)31-10-8-30(9-11-31)32-12-13-34-21-35(15-14-33(34)20-32)38-25-51-44(53-38)40-23-49(16-17-49)27-57(40)46(59)42(29(3)4)55-48(61)64-7/h8-15,20-21,24,28-29,36,39-42H,16-19,22-23,25-27H2,1-7H3,(H,50,52)(H,54,60)(H,55,61)
• InChIKey: DFLLMMKVUIEXDC-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 189.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.07
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of methyl N-[1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-4H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 66621235) is methyl N-[1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-4H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-4H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COCCOC1CC(c2ncc(-c3ccc(-c4ccc5cc(C6=NC(C7CC8(CC8)CN7C(=O)C(NC(=O)OC)C(C)C)=NC6)ccc5c4)cc3)[nH]2)N(C(=O)C(NC(=O)OC)C(C)C)C1.

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

The InChIKey is DFLLMMKVUIEXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60N8O8/c1-28(2)41(54-47(60)63-6)45(58)56-26-36(65-19-18-62-5)22-39(56)43-50-24-37(52-43)31-10-8-30(9-11-31)32-12-13-34-21-35(15-14-33(34)20-32)38-25-51-44(53-38)40-23-49(16-17-49)27-57(40)46(59)42(29(3)4)55-48(61)64-7/h8-15,20-21,24,28-29,36,39-42H,16-19,22-23,25-27H2,1-7H3,(H,50,52)(H,54,60)(H,55,61).

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

methyl N-[1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-4H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 889.07 g/mol, XLogP of 6.55, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[4-[6-[2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-4H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66621235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).