methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[2-[(5S,8S)-7-[(2S)-2,3-dimethylbutanoyl]-2-oxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-(fluoromethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H52FN7O5 — CID 90274666

About methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[2-[(5S,8S)-7-[(2S)-2,3-dimethylbutanoyl]-2-oxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-(fluoromethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[2-[(5S,8S)-7-[(2S)-2,3-dimethylbutanoyl]-2-oxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-(fluoromethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90274666) has the molecular formula C43H52FN7O5 and a molecular weight of 765.93 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[2-[(5S,8S)-7-[(2S)-2,3-dimethylbutanoyl]-2-oxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-(fluoromethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[2-[(5S,8S)-7-[(2S)-2,3-dimethylbutanoyl]-2-oxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-(fluoromethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90274666
• Molecular Formula: C43H52FN7O5
• Molecular Weight: 765.93 g/mol
• Exact Mass: 765.40
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[2-[(5S,8S)-7-[(2S)-2,3-dimethylbutanoyl]-2-oxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-(fluoromethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](CF)C[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5C[C@]6(CCOC6)CN5C(=O)[C@@H](C)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C43H52FN7O5/c1-25(2)27(5)40(52)51-23-43(15-16-56-24-43)19-36(51)39-46-32-14-11-29(17-33(32)47-39)8-7-28-9-12-31(13-10-28)34-21-45-38(48-34)35-18-30(20-44)22-50(35)41(53)37(26(3)4)49-42(54)55-6/h9-14,17,21,25-27,30,35-37H,15-16,18-20,22-24H2,1-6H3,(H,45,48)(H,46,47)(H,49,54)/t27-,30+,35-,36-,37-,43+/m0/s1
• InChIKey: WFWKGOLNTDAXOW-OIPYFPFDSA-N
• XLogP: 6.56
• TPSA: 145.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.93
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[2-[(5S,8S)-7-[(2S)-2,3-dimethylbutanoyl]-2-oxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-(fluoromethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[2-[(5S,8S)-7-[(2S)-2,3-dimethylbutanoyl]-2-oxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-(fluoromethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90274666) is methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[2-[(5S,8S)-7-[(2S)-2,3-dimethylbutanoyl]-2-oxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-(fluoromethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[2-[(5S,8S)-7-[(2S)-2,3-dimethylbutanoyl]-2-oxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-(fluoromethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[2-[(5S,8S)-7-[(2S)-2,3-dimethylbutanoyl]-2-oxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-(fluoromethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](CF)C[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5C[C@]6(CCOC6)CN5C(=O)[C@@H](C)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[2-[(5S,8S)-7-[(2S)-2,3-dimethylbutanoyl]-2-oxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-(fluoromethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WFWKGOLNTDAXOW-OIPYFPFDSA-N. The full InChI is InChI=1S/C43H52FN7O5/c1-25(2)27(5)40(52)51-23-43(15-16-56-24-43)19-36(51)39-46-32-14-11-29(17-33(32)47-39)8-7-28-9-12-31(13-10-28)34-21-45-38(48-34)35-18-30(20-44)22-50(35)41(53)37(26(3)4)49-42(54)55-6/h9-14,17,21,25-27,30,35-37H,15-16,18-20,22-24H2,1-6H3,(H,45,48)(H,46,47)(H,49,54)/t27-,30+,35-,36-,37-,43+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[2-[(5S,8S)-7-[(2S)-2,3-dimethylbutanoyl]-2-oxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-(fluoromethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[2-[(5S,8S)-7-[(2S)-2,3-dimethylbutanoyl]-2-oxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-(fluoromethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 765.93 g/mol, XLogP of 6.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[2-[(5S,8S)-7-[(2S)-2,3-dimethylbutanoyl]-2-oxa-7-azaspiro[4.4]nonan-8-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-(fluoromethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90274666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).