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

C41H63N7O4S4 — CID 157099937

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

methoxy N-[(2S)-1-[(2S)-2-[5-[2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]naphthalen-2-yl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane (PubChem CID 157099937) has the molecular formula C41H63N7O4S4 and a molecular weight of 846.27 g/mol. Its IUPAC name is methoxy N-[(2S)-1-[(2S)-2-[5-[2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]naphthalen-2-yl]ethyl]-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-[2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]naphthalen-2-yl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane
• PubChem CID: 157099937
• Molecular Formula: C41H63N7O4S4
• Molecular Weight: 846.27 g/mol
• Exact Mass: 845.38
• IUPAC Name: methoxy N-[(2S)-1-[(2S)-2-[5-[2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]naphthalen-2-yl]ethyl]-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(CCc2ccc3cc(CCc4cnc([C@@H]5CCCN5C(=O)[C@@H](C)C(C)C)[nH]4)ccc3c2)[nH]1)C(C)C.S.S.S.S
• InChI: InChI=1S/C41H55N7O4.4H2S/c1-26(2)28(5)40(49)47-19-7-9-35(47)38-42-23-33(45-38)17-13-29-11-15-32-22-30(12-16-31(32)21-29)14-18-34-24-43-39(46-34)36-10-8-20-48(36)41(50)37(27(3)4)44-25-52-51-6;;;;/h11-12,15-16,21-28,35-37H,7-10,13-14,17-20H2,1-6H3,(H,42,45)(H,43,46);4*1H2/b44-25+;;;;/t28-,35-,36-,37-;;;;/m0..../s1
• InChIKey: AFQLOGGMHIINEJ-MPWREVHYSA-N
• XLogP: 7.56
• TPSA: 128.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.27
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[5-[2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]naphthalen-2-yl]ethyl]-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-[2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]naphthalen-2-yl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane (CID 157099937) is methoxy N-[(2S)-1-[(2S)-2-[5-[2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]naphthalen-2-yl]ethyl]-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-[2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]naphthalen-2-yl]ethyl]-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-[2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]naphthalen-2-yl]ethyl]-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(CCc2ccc3cc(CCc4cnc([C@@H]5CCCN5C(=O)[C@@H](C)C(C)C)[nH]4)ccc3c2)[nH]1)C(C)C.S.S.S.S.

What is the InChIKey of methoxy N-[(2S)-1-[(2S)-2-[5-[2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]naphthalen-2-yl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane?

The InChIKey is AFQLOGGMHIINEJ-MPWREVHYSA-N. The full InChI is InChI=1S/C41H55N7O4.4H2S/c1-26(2)28(5)40(49)47-19-7-9-35(47)38-42-23-33(45-38)17-13-29-11-15-32-22-30(12-16-31(32)21-29)14-18-34-24-43-39(46-34)36-10-8-20-48(36)41(50)37(27(3)4)44-25-52-51-6;;;;/h11-12,15-16,21-28,35-37H,7-10,13-14,17-20H2,1-6H3,(H,42,45)(H,43,46);4*1H2/b44-25+;;;;/t28-,35-,36-,37-;;;;/m0..../s1.

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

methoxy N-[(2S)-1-[(2S)-2-[5-[2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]naphthalen-2-yl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane has a molecular weight of 846.27 g/mol, XLogP of 7.56, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methoxy N-[(2S)-1-[(2S)-2-[5-[2-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]naphthalen-2-yl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate;sulfane is sourced from PubChem (CID 157099937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).