methane;methoxy N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate;sulfane

C42H64N8O8S4 — CID 162210066

About methane;methoxy N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate;sulfane

methane;methoxy N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate;sulfane (PubChem CID 162210066) has the molecular formula C42H64N8O8S4 and a molecular weight of 937.29 g/mol. Its IUPAC name is methane;methoxy N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate;sulfane.

Molecular Properties

• Compound Name: methane;methoxy N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate;sulfane
• PubChem CID: 162210066
• Molecular Formula: C42H64N8O8S4
• Molecular Weight: 937.29 g/mol
• Exact Mass: 936.37
• IUPAC Name: methane;methoxy N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate;sulfane
• SMILES: C.C.COO/C=N/[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]4)cc3)cc2[nH]1)[C@@H](C)OC.S.S.S.S
• InChI: InChI=1S/C40H48N8O8.2CH4.4H2S/c1-24(52-3)34(42-23-56-55-6)38(49)48-20-8-10-33(48)37-43-29-18-15-27(21-30(29)44-37)12-11-26-13-16-28(17-14-26)31-22-41-36(45-31)32-9-7-19-47(32)39(50)35(25(2)53-4)46-40(51)54-5;;;;;;/h13-18,21-25,32-35H,7-10,19-20H2,1-6H3,(H,41,45)(H,43,44)(H,46,51);2*1H4;4*1H2/b42-23+;;;;;;/t24-,25-,32+,33+,34+,35+;;;;;;/m1....../s1
• InChIKey: ZSSNWZAJNYCVFX-FBOVGLOMSA-N
• XLogP: 6.17
• TPSA: 185.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.29
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;methoxy N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate;sulfane?

The IUPAC name of methane;methoxy N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate;sulfane (CID 162210066) is methane;methoxy N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate;sulfane.

What is the SMILES notation for methane;methoxy N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate;sulfane?

The canonical SMILES for methane;methoxy N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate;sulfane is C.C.COO/C=N/[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]4)cc3)cc2[nH]1)[C@@H](C)OC.S.S.S.S.

What is the InChIKey of methane;methoxy N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate;sulfane?

The InChIKey is ZSSNWZAJNYCVFX-FBOVGLOMSA-N. The full InChI is InChI=1S/C40H48N8O8.2CH4.4H2S/c1-24(52-3)34(42-23-56-55-6)38(49)48-20-8-10-33(48)37-43-29-18-15-27(21-30(29)44-37)12-11-26-13-16-28(17-14-26)31-22-41-36(45-31)32-9-7-19-47(32)39(50)35(25(2)53-4)46-40(51)54-5;;;;;;/h13-18,21-25,32-35H,7-10,19-20H2,1-6H3,(H,41,45)(H,43,44)(H,46,51);2*1H4;4*1H2/b42-23+;;;;;;/t24-,25-,32+,33+,34+,35+;;;;;;/m1....../s1.

What are the key properties of methane;methoxy N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate;sulfane?

methane;methoxy N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate;sulfane has a molecular weight of 937.29 g/mol, XLogP of 6.17, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methoxy N-[(2S,3R)-3-methoxy-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate;sulfane is sourced from PubChem (CID 162210066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).