methyl 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

C44H62N8O5S4 — CID 160630289

About methyl 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

methyl 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 160630289) has the molecular formula C44H62N8O5S4 and a molecular weight of 911.30 g/mol. Its IUPAC name is methyl 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: methyl 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: 160630289
• Molecular Formula: C44H62N8O5S4
• Molecular Weight: 911.30 g/mol
• Exact Mass: 910.37
• IUPAC Name: methyl 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: CO/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/C44H54N8O5.4H2S/c1-26(2)38(46-25-56-5)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)57-6;;;;/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: RHVJTIKHZXUHEF-QETHHCSUSA-N
• XLogP: 7.75
• TPSA: 157.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.30
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 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 160630289) is methyl 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 methyl 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 methyl 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 CO/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 methyl 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 RHVJTIKHZXUHEF-QETHHCSUSA-N. The full InChI is InChI=1S/C44H54N8O5.4H2S/c1-26(2)38(46-25-56-5)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)57-6;;;;/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 methyl 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?

methyl 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 911.30 g/mol, XLogP of 7.75, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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 160630289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).