(2S)-1-[(6S)-6-[6-[2-[4-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2,3-dimethylbutan-1-one

C42H50N6O2 — CID 157073911

About (2S)-1-[(6S)-6-[6-[2-[4-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2,3-dimethylbutan-1-one

(2S)-1-[(6S)-6-[6-[2-[4-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2,3-dimethylbutan-1-one (PubChem CID 157073911) has the molecular formula C42H50N6O2 and a molecular weight of 670.90 g/mol. Its IUPAC name is (2S)-1-[(6S)-6-[6-[2-[4-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2,3-dimethylbutan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[(6S)-6-[6-[2-[4-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2,3-dimethylbutan-1-one
• PubChem CID: 157073911
• Molecular Formula: C42H50N6O2
• Molecular Weight: 670.90 g/mol
• Exact Mass: 670.40
• IUPAC Name: (2S)-1-[(6S)-6-[6-[2-[4-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2,3-dimethylbutan-1-one
• SMILES: CC(C)[C@H](C)C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5CC6(CC6)CN5C(=O)[C@@H](C)C(C)C)[nH]c4c3)cc2)[nH]1
• InChI: InChI=1S/C42H50N6O2/c1-25(2)27(5)39(49)47-23-41(15-16-41)20-35(47)37-43-22-34(46-37)31-12-9-29(10-13-31)7-8-30-11-14-32-33(19-30)45-38(44-32)36-21-42(17-18-42)24-48(36)40(50)28(6)26(3)4/h9-14,19,22,25-28,35-36H,15-18,20-21,23-24H2,1-6H3,(H,43,46)(H,44,45)/t27-,28-,35-,36-/m0/s1
• InChIKey: ZNWJRGODONTWDH-HAGNYLGPSA-N
• XLogP: 8.04
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.90
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(6S)-6-[6-[2-[4-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2,3-dimethylbutan-1-one?

The IUPAC name of (2S)-1-[(6S)-6-[6-[2-[4-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2,3-dimethylbutan-1-one (CID 157073911) is (2S)-1-[(6S)-6-[6-[2-[4-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2,3-dimethylbutan-1-one.

What is the SMILES notation for (2S)-1-[(6S)-6-[6-[2-[4-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2,3-dimethylbutan-1-one?

The canonical SMILES for (2S)-1-[(6S)-6-[6-[2-[4-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2,3-dimethylbutan-1-one is CC(C)[C@H](C)C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5CC6(CC6)CN5C(=O)[C@@H](C)C(C)C)[nH]c4c3)cc2)[nH]1.

What is the InChIKey of (2S)-1-[(6S)-6-[6-[2-[4-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2,3-dimethylbutan-1-one?

The InChIKey is ZNWJRGODONTWDH-HAGNYLGPSA-N. The full InChI is InChI=1S/C42H50N6O2/c1-25(2)27(5)39(49)47-23-41(15-16-41)20-35(47)37-43-22-34(46-37)31-12-9-29(10-13-31)7-8-30-11-14-32-33(19-30)45-38(44-32)36-21-42(17-18-42)24-48(36)40(50)28(6)26(3)4/h9-14,19,22,25-28,35-36H,15-18,20-21,23-24H2,1-6H3,(H,43,46)(H,44,45)/t27-,28-,35-,36-/m0/s1.

What are the key properties of (2S)-1-[(6S)-6-[6-[2-[4-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2,3-dimethylbutan-1-one?

(2S)-1-[(6S)-6-[6-[2-[4-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2,3-dimethylbutan-1-one has a molecular weight of 670.90 g/mol, XLogP of 8.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(6S)-6-[6-[2-[4-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2,3-dimethylbutan-1-one is sourced from PubChem (CID 157073911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).