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

C44H62N8O6S4 — CID 159361282

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

methoxy N-[(2S)-1-[(2S)-2-[6-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane (PubChem CID 159361282) has the molecular formula C44H62N8O6S4 and a molecular weight of 927.30 g/mol. Its IUPAC name is methoxy N-[(2S)-1-[(2S)-2-[6-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]naphthalen-2-yl]-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-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane
• PubChem CID: 159361282
• Molecular Formula: C44H62N8O6S4
• Molecular Weight: 927.30 g/mol
• Exact Mass: 926.37
• IUPAC Name: methoxy N-[(2S)-1-[(2S)-2-[6-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]naphthalen-2-yl]-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(-c3ccc4cc(CCc5cnc([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/C44H54N8O6.4H2S/c1-26(2)38(46-25-58-57-6)42(53)52-20-8-10-37(52)41-48-34-18-16-32(23-35(34)49-41)31-15-14-29-21-28(11-13-30(29)22-31)12-17-33-24-45-40(47-33)36-9-7-19-51(36)43(54)39(27(3)4)50-44(55)56-5;;;;/h11,13-16,18,21-27,36-39H,7-10,12,17,19-20H2,1-6H3,(H,45,47)(H,48,49)(H,50,55);4*1H2/b46-25+;;;;/t36-,37-,38-,39-;;;;/m0..../s1
• InChIKey: LIOLXSPEWAPIGG-QETHHCSUSA-N
• XLogP: 7.68
• TPSA: 167.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.30
LogP ≤ 5	7.68
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'}

Frequently Asked Questions

What is the IUPAC name of methoxy N-[(2S)-1-[(2S)-2-[6-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]naphthalen-2-yl]-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-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane (CID 159361282) is methoxy N-[(2S)-1-[(2S)-2-[6-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]naphthalen-2-yl]-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-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]naphthalen-2-yl]-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-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]naphthalen-2-yl]-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(-c3ccc4cc(CCc5cnc([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-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane?

The InChIKey is LIOLXSPEWAPIGG-QETHHCSUSA-N. The full InChI is InChI=1S/C44H54N8O6.4H2S/c1-26(2)38(46-25-58-57-6)42(53)52-20-8-10-37(52)41-48-34-18-16-32(23-35(34)49-41)31-15-14-29-21-28(11-13-30(29)22-31)12-17-33-24-45-40(47-33)36-9-7-19-51(36)43(54)39(27(3)4)50-44(55)56-5;;;;/h11,13-16,18,21-27,36-39H,7-10,12,17,19-20H2,1-6H3,(H,45,47)(H,48,49)(H,50,55);4*1H2/b46-25+;;;;/t36-,37-,38-,39-;;;;/m0..../s1.

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

methoxy N-[(2S)-1-[(2S)-2-[6-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane has a molecular weight of 927.30 g/mol, XLogP of 7.68, 14 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-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane is sourced from PubChem (CID 159361282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).