methoxy N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane

C40H57FN8O6S5 — CID 159783407

About methoxy N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane

methoxy N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane (PubChem CID 159783407) has the molecular formula C40H57FN8O6S5 and a molecular weight of 925.28 g/mol. Its IUPAC name is methoxy N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane.

Molecular Properties

• Compound Name: methoxy N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane
• PubChem CID: 159783407
• Molecular Formula: C40H57FN8O6S5
• Molecular Weight: 925.28 g/mol
• Exact Mass: 924.30
• IUPAC Name: methoxy N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane
• SMILES: COO/C=N/[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5C[C@H](F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C.S.S.S.S.S
• InChI: InChI=1S/C40H47FN8O6.5H2S/c1-23(2)34(43-22-55-54-6)38(50)48-17-7-8-32(48)36-42-20-31(46-36)27-14-11-25(12-15-27)9-10-26-13-16-29-30(18-26)45-37(44-29)33-19-28(41)21-49(33)39(51)35(24(3)4)47-40(52)53-5;;;;;/h11-16,18,20,22-24,28,32-35H,7-8,17,19,21H2,1-6H3,(H,42,46)(H,44,45)(H,47,52);5*1H2/b43-22+;;;;;/t28-,32-,33-,34-,35-;;;;;/m0...../s1
• InChIKey: NHQKXVVUEKUHFF-ORYFERISSA-N
• XLogP: 6.20
• TPSA: 167.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.28
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 methoxy N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane?

The IUPAC name of methoxy N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane (CID 159783407) is methoxy N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane.

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

The canonical SMILES for methoxy N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane is COO/C=N/[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5C[C@H](F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C.S.S.S.S.S.

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

The InChIKey is NHQKXVVUEKUHFF-ORYFERISSA-N. The full InChI is InChI=1S/C40H47FN8O6.5H2S/c1-23(2)34(43-22-55-54-6)38(50)48-17-7-8-32(48)36-42-20-31(46-36)27-14-11-25(12-15-27)9-10-26-13-16-29-30(18-26)45-37(44-29)33-19-28(41)21-49(33)39(51)35(24(3)4)47-40(52)53-5;;;;;/h11-16,18,20,22-24,28,32-35H,7-8,17,19,21H2,1-6H3,(H,42,46)(H,44,45)(H,47,52);5*1H2/b43-22+;;;;;/t28-,32-,33-,34-,35-;;;;;/m0...../s1.

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

methoxy N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane has a molecular weight of 925.28 g/mol, XLogP of 6.20, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methoxy N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[(2S,4S)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane is sourced from PubChem (CID 159783407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).