methoxy N-[(1S)-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane

C43H54N8O6S4 — CID 159136415

About methoxy N-[(1S)-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane

methoxy N-[(1S)-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane (PubChem CID 159136415) has the molecular formula C43H54N8O6S4 and a molecular weight of 907.22 g/mol. Its IUPAC name is methoxy N-[(1S)-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane.

Molecular Properties

• Compound Name: methoxy N-[(1S)-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane
• PubChem CID: 159136415
• Molecular Formula: C43H54N8O6S4
• Molecular Weight: 907.22 g/mol
• Exact Mass: 906.30
• IUPAC Name: methoxy N-[(1S)-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane
• SMILES: COO/C=N/[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2[nH]1)c1ccccc1.S.S.S.S
• InChI: InChI=1S/C43H46N8O6.4H2S/c1-27(2)37(49-43(54)55-3)41(52)50-22-8-12-35(50)39-44-25-34(48-39)30-19-16-28(17-20-30)14-15-29-18-21-32-33(24-29)47-40(46-32)36-13-9-23-51(36)42(53)38(45-26-57-56-4)31-10-6-5-7-11-31;;;;/h5-7,10-11,16-21,24-27,35-38H,8-9,12-13,22-23H2,1-4H3,(H,44,48)(H,46,47)(H,49,54);4*1H2/b45-26+;;;;/t35-,36-,37-,38-;;;;/m0..../s1
• InChIKey: KHNXGPBHQUAXQP-VXMFPBEOSA-N
• XLogP: 6.86
• TPSA: 167.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.22
LogP ≤ 5	6.86
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-[(1S)-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane?

The IUPAC name of methoxy N-[(1S)-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane (CID 159136415) is methoxy N-[(1S)-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane.

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

The canonical SMILES for methoxy N-[(1S)-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane is COO/C=N/[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2[nH]1)c1ccccc1.S.S.S.S.

What is the InChIKey of methoxy N-[(1S)-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane?

The InChIKey is KHNXGPBHQUAXQP-VXMFPBEOSA-N. The full InChI is InChI=1S/C43H46N8O6.4H2S/c1-27(2)37(49-43(54)55-3)41(52)50-22-8-12-35(50)39-44-25-34(48-39)30-19-16-28(17-20-30)14-15-29-18-21-32-33(24-29)47-40(46-32)36-13-9-23-51(36)42(53)38(45-26-57-56-4)31-10-6-5-7-11-31;;;;/h5-7,10-11,16-21,24-27,35-38H,8-9,12-13,22-23H2,1-4H3,(H,44,48)(H,46,47)(H,49,54);4*1H2/b45-26+;;;;/t35-,36-,37-,38-;;;;/m0..../s1.

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

methoxy N-[(1S)-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane has a molecular weight of 907.22 g/mol, XLogP of 6.86, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methoxy N-[(1S)-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate;sulfane is sourced from PubChem (CID 159136415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).