methoxy N-[(2S)-1-[(2S)-2-[6-[(E)-2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane

C44H60N8O6S4 — CID 162035185

About methoxy N-[(2S)-1-[(2S)-2-[6-[(E)-2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane

methoxy N-[(2S)-1-[(2S)-2-[6-[(E)-2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane (PubChem CID 162035185) has the molecular formula C44H60N8O6S4 and a molecular weight of 925.28 g/mol. Its IUPAC name is methoxy N-[(2S)-1-[(2S)-2-[6-[(E)-2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane.

Molecular Properties

• Compound Name: methoxy N-[(2S)-1-[(2S)-2-[6-[(E)-2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane
• PubChem CID: 162035185
• Molecular Formula: C44H60N8O6S4
• Molecular Weight: 925.28 g/mol
• Exact Mass: 924.35
• IUPAC Name: methoxy N-[(2S)-1-[(2S)-2-[6-[(E)-2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane
• SMILES: COO/C=N/[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(/C=C/c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)C(C)C.S.S.S.S
• InChI: InChI=1S/C44H52N8O6.4H2S/c1-26(2)38(46-25-58-57-6)42(53)52-20-8-10-37(52)41-47-33-18-14-29(22-34(33)48-41)12-11-28-13-15-31-23-32(17-16-30(31)21-28)35-24-45-40(49-35)36-9-7-19-51(36)43(54)39(27(3)4)50-44(55)56-5;;;;/h11-18,21-27,36-39H,7-10,19-20H2,1-6H3,(H,45,49)(H,47,48)(H,50,55);4*1H2/b12-11+,46-25+;;;;/t36-,37-,38-,39-;;;;/m0..../s1
• InChIKey: YWNZZRHBCSGFCY-OPGMOJJFSA-N
• XLogP: 8.07
• TPSA: 167.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.28
LogP ≤ 5	8.07
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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methoxy N-[(2S)-1-[(2S)-2-[6-[(E)-2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane?

The IUPAC name of methoxy N-[(2S)-1-[(2S)-2-[6-[(E)-2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane (CID 162035185) is methoxy N-[(2S)-1-[(2S)-2-[6-[(E)-2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-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-[6-[(E)-2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane?

The canonical SMILES for methoxy N-[(2S)-1-[(2S)-2-[6-[(E)-2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane is COO/C=N/[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(/C=C/c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)C(C)C.S.S.S.S.

What is the InChIKey of methoxy N-[(2S)-1-[(2S)-2-[6-[(E)-2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane?

The InChIKey is YWNZZRHBCSGFCY-OPGMOJJFSA-N. The full InChI is InChI=1S/C44H52N8O6.4H2S/c1-26(2)38(46-25-58-57-6)42(53)52-20-8-10-37(52)41-47-33-18-14-29(22-34(33)48-41)12-11-28-13-15-31-23-32(17-16-30(31)21-28)35-24-45-40(49-35)36-9-7-19-51(36)43(54)39(27(3)4)50-44(55)56-5;;;;/h11-18,21-27,36-39H,7-10,19-20H2,1-6H3,(H,45,49)(H,47,48)(H,50,55);4*1H2/b12-11+,46-25+;;;;/t36-,37-,38-,39-;;;;/m0..../s1.

What are the key properties of methoxy N-[(2S)-1-[(2S)-2-[6-[(E)-2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane?

methoxy N-[(2S)-1-[(2S)-2-[6-[(E)-2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane has a molecular weight of 925.28 g/mol, XLogP of 8.07, 13 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-[6-[(E)-2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane is sourced from PubChem (CID 162035185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).