methyl N-[(1S)-2-oxo-1-thiophen-2-yl-2-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[(2S)-2-thiophen-2-ylpropanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]ethyl]carbamate;sulfane

C45H51N7O4S6 — CID 158962355

About methyl N-[(1S)-2-oxo-1-thiophen-2-yl-2-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[(2S)-2-thiophen-2-ylpropanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]ethyl]carbamate;sulfane

methyl N-[(1S)-2-oxo-1-thiophen-2-yl-2-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[(2S)-2-thiophen-2-ylpropanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]ethyl]carbamate;sulfane (PubChem CID 158962355) has the molecular formula C45H51N7O4S6 and a molecular weight of 946.35 g/mol. Its IUPAC name is methyl N-[(1S)-2-oxo-1-thiophen-2-yl-2-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[(2S)-2-thiophen-2-ylpropanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]ethyl]carbamate;sulfane.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-oxo-1-thiophen-2-yl-2-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[(2S)-2-thiophen-2-ylpropanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]ethyl]carbamate;sulfane
• PubChem CID: 158962355
• Molecular Formula: C45H51N7O4S6
• Molecular Weight: 946.35 g/mol
• Exact Mass: 945.23
• IUPAC Name: methyl N-[(1S)-2-oxo-1-thiophen-2-yl-2-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[(2S)-2-thiophen-2-ylpropanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]ethyl]carbamate;sulfane
• SMILES: COC(=O)N[C@@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5CC6(CC6)CN5C(=O)[C@H](C)c5cccs5)[nH]c4c3)cc2)[nH]1)c1cccs1.S.S.S.S
• InChI: InChI=1S/C45H43N7O4S2.4H2S/c1-27(36-5-3-19-57-36)41(53)51-25-45(17-18-45)23-35(51)40-47-31-14-11-29(21-32(31)48-40)8-7-28-9-12-30(13-10-28)33-24-46-39(49-33)34-22-44(15-16-44)26-52(34)42(54)38(50-43(55)56-2)37-6-4-20-58-37;;;;/h3-6,9-14,19-21,24,27,34-35,38H,15-18,22-23,25-26H2,1-2H3,(H,46,49)(H,47,48)(H,50,55);4*1H2/t27-,34+,35+,38-;;;;/m1..../s1
• InChIKey: JMTWPGNGUVUJLM-YTCAXQMDSA-N
• XLogP: 8.94
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.35
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	3
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-[(1S)-2-oxo-1-thiophen-2-yl-2-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[(2S)-2-thiophen-2-ylpropanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]ethyl]carbamate;sulfane?

The IUPAC name of methyl N-[(1S)-2-oxo-1-thiophen-2-yl-2-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[(2S)-2-thiophen-2-ylpropanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]ethyl]carbamate;sulfane (CID 158962355) is methyl N-[(1S)-2-oxo-1-thiophen-2-yl-2-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[(2S)-2-thiophen-2-ylpropanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]ethyl]carbamate;sulfane.

What is the SMILES notation for methyl N-[(1S)-2-oxo-1-thiophen-2-yl-2-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[(2S)-2-thiophen-2-ylpropanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]ethyl]carbamate;sulfane?

The canonical SMILES for methyl N-[(1S)-2-oxo-1-thiophen-2-yl-2-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[(2S)-2-thiophen-2-ylpropanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]ethyl]carbamate;sulfane is COC(=O)N[C@@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5CC6(CC6)CN5C(=O)[C@H](C)c5cccs5)[nH]c4c3)cc2)[nH]1)c1cccs1.S.S.S.S.

What is the InChIKey of methyl N-[(1S)-2-oxo-1-thiophen-2-yl-2-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[(2S)-2-thiophen-2-ylpropanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]ethyl]carbamate;sulfane?

The InChIKey is JMTWPGNGUVUJLM-YTCAXQMDSA-N. The full InChI is InChI=1S/C45H43N7O4S2.4H2S/c1-27(36-5-3-19-57-36)41(53)51-25-45(17-18-45)23-35(51)40-47-31-14-11-29(21-32(31)48-40)8-7-28-9-12-30(13-10-28)33-24-46-39(49-33)34-22-44(15-16-44)26-52(34)42(54)38(50-43(55)56-2)37-6-4-20-58-37;;;;/h3-6,9-14,19-21,24,27,34-35,38H,15-18,22-23,25-26H2,1-2H3,(H,46,49)(H,47,48)(H,50,55);4*1H2/t27-,34+,35+,38-;;;;/m1..../s1.

What are the key properties of methyl N-[(1S)-2-oxo-1-thiophen-2-yl-2-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[(2S)-2-thiophen-2-ylpropanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]ethyl]carbamate;sulfane?

methyl N-[(1S)-2-oxo-1-thiophen-2-yl-2-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[(2S)-2-thiophen-2-ylpropanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]ethyl]carbamate;sulfane has a molecular weight of 946.35 g/mol, XLogP of 8.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-oxo-1-thiophen-2-yl-2-[(6S)-6-[5-[4-[2-[2-[(6S)-5-[(2S)-2-thiophen-2-ylpropanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]ethyl]carbamate;sulfane is sourced from PubChem (CID 158962355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).