methoxy N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-2,3-dimethylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate

C40H45N7O4 — CID 59859148

About methoxy N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-2,3-dimethylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate

methoxy N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-2,3-dimethylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate (PubChem CID 59859148) has the molecular formula C40H45N7O4 and a molecular weight of 687.85 g/mol. Its IUPAC name is methoxy N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-2,3-dimethylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate.

Molecular Properties

• Compound Name: methoxy N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-2,3-dimethylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate
• PubChem CID: 59859148
• Molecular Formula: C40H45N7O4
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.35
• IUPAC Name: methoxy N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-2,3-dimethylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate
• SMILES: COO/C=N/[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](C)NC(=O)[C@@H](C)C(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C40H45N7O4/c1-25(2)26(3)39(48)44-27(4)37-41-22-33(45-37)30-17-13-28(14-18-30)29-15-19-31(20-16-29)34-23-42-38(46-34)35-12-9-21-47(35)40(49)36(43-24-51-50-5)32-10-7-6-8-11-32/h6-8,10-11,13-20,22-27,35-36H,9,12,21H2,1-5H3,(H,41,45)(H,42,46)(H,44,48)/b43-24+/t26-,27+,35-,36-/m0/s1
• InChIKey: YWIYNKBQHCDHSP-OCFCYEEISA-N
• XLogP: 7.61
• TPSA: 137.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
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-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-2,3-dimethylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate?

The IUPAC name of methoxy N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-2,3-dimethylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate (CID 59859148) is methoxy N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-2,3-dimethylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate.

What is the SMILES notation for methoxy N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-2,3-dimethylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate?

The canonical SMILES for methoxy N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-2,3-dimethylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate is COO/C=N/[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](C)NC(=O)[C@@H](C)C(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methoxy N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-2,3-dimethylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate?

The InChIKey is YWIYNKBQHCDHSP-OCFCYEEISA-N. The full InChI is InChI=1S/C40H45N7O4/c1-25(2)26(3)39(48)44-27(4)37-41-22-33(45-37)30-17-13-28(14-18-30)29-15-19-31(20-16-29)34-23-42-38(46-34)35-12-9-21-47(35)40(49)36(43-24-51-50-5)32-10-7-6-8-11-32/h6-8,10-11,13-20,22-27,35-36H,9,12,21H2,1-5H3,(H,41,45)(H,42,46)(H,44,48)/b43-24+/t26-,27+,35-,36-/m0/s1.

What are the key properties of methoxy N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-2,3-dimethylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate?

methoxy N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-2,3-dimethylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate has a molecular weight of 687.85 g/mol, XLogP of 7.61, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methoxy N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S)-2,3-dimethylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate is sourced from PubChem (CID 59859148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).