methyl N-[(2S)-1-[(5S,8S)-8-[5-[4-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

C43H60N8O6S5 — CID 158236757

About methyl N-[(2S)-1-[(5S,8S)-8-[5-[4-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

methyl N-[(2S)-1-[(5S,8S)-8-[5-[4-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (PubChem CID 158236757) has the molecular formula C43H60N8O6S5 and a molecular weight of 945.34 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(5S,8S)-8-[5-[4-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(5S,8S)-8-[5-[4-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
• PubChem CID: 158236757
• Molecular Formula: C43H60N8O6S5
• Molecular Weight: 945.34 g/mol
• Exact Mass: 944.32
• IUPAC Name: methyl N-[(2S)-1-[(5S,8S)-8-[5-[4-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@]2(CNC(=O)O2)C[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5CC6(CC6)CN5C(=O)[C@@H](C)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C.S.S.S.S.S
• InChI: InChI=1S/C43H50N8O6.5H2S/c1-24(2)26(5)38(52)50-22-42(15-16-42)18-33(50)37-46-30-14-11-28(17-31(30)47-37)8-7-27-9-12-29(13-10-27)32-20-44-36(48-32)34-19-43(21-45-40(54)57-43)23-51(34)39(53)35(25(3)4)49-41(55)56-6;;;;;/h9-14,17,20,24-26,33-35H,15-16,18-19,21-23H2,1-6H3,(H,44,48)(H,45,54)(H,46,47)(H,49,55);5*1H2/t26-,33-,34-,35-,43-;;;;;/m0...../s1
• InChIKey: GFBCSMKJYWUHTG-NCPWLJOYSA-N
• XLogP: 6.40
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.34
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(5S,8S)-8-[5-[4-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The IUPAC name of methyl N-[(2S)-1-[(5S,8S)-8-[5-[4-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (CID 158236757) is methyl N-[(2S)-1-[(5S,8S)-8-[5-[4-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.

What is the SMILES notation for methyl N-[(2S)-1-[(5S,8S)-8-[5-[4-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The canonical SMILES for methyl N-[(2S)-1-[(5S,8S)-8-[5-[4-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is COC(=O)N[C@H](C(=O)N1C[C@@]2(CNC(=O)O2)C[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5CC6(CC6)CN5C(=O)[C@@H](C)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C.S.S.S.S.S.

What is the InChIKey of methyl N-[(2S)-1-[(5S,8S)-8-[5-[4-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The InChIKey is GFBCSMKJYWUHTG-NCPWLJOYSA-N. The full InChI is InChI=1S/C43H50N8O6.5H2S/c1-24(2)26(5)38(52)50-22-42(15-16-42)18-33(50)37-46-30-14-11-28(17-31(30)47-37)8-7-27-9-12-29(13-10-27)32-20-44-36(48-32)34-19-43(21-45-40(54)57-43)23-51(34)39(53)35(25(3)4)49-41(55)56-6;;;;;/h9-14,17,20,24-26,33-35H,15-16,18-19,21-23H2,1-6H3,(H,44,48)(H,45,54)(H,46,47)(H,49,55);5*1H2/t26-,33-,34-,35-,43-;;;;;/m0...../s1.

What are the key properties of methyl N-[(2S)-1-[(5S,8S)-8-[5-[4-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

methyl N-[(2S)-1-[(5S,8S)-8-[5-[4-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane has a molecular weight of 945.34 g/mol, XLogP of 6.40, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(5S,8S)-8-[5-[4-[2-[2-[(6S)-5-[(2S)-2,3-dimethylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is sourced from PubChem (CID 158236757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).