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

C37H47N7O6 — CID 59347670

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

methoxy N-[(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate (PubChem CID 59347670) has the molecular formula C37H47N7O6 and a molecular weight of 685.83 g/mol. Its IUPAC name is methoxy N-[(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate.

Molecular Properties

• Compound Name: methoxy N-[(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate
• PubChem CID: 59347670
• Molecular Formula: C37H47N7O6
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.36
• IUPAC Name: methoxy N-[(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]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@@H](C)OC)[nH]4)cc3)cc2)[nH]1)C(C)OC
• InChI: InChI=1S/C37H47N7O6/c1-22(24(3)47-5)36(45)41-23(2)34-38-19-30(42-34)28-14-10-26(11-15-28)27-12-16-29(17-13-27)31-20-39-35(43-31)32-9-8-18-44(32)37(46)33(25(4)48-6)40-21-50-49-7/h10-17,19-25,32-33H,8-9,18H2,1-7H3,(H,38,42)(H,39,43)(H,41,45)/b40-21+/t22-,23+,24+,25?,32-,33-/m0/s1
• InChIKey: QZRSLGVSSVGELV-XODIUDNHSA-N
• XLogP: 5.66
• TPSA: 156.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	5.66
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)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate?

The IUPAC name of methoxy N-[(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate (CID 59347670) is methoxy N-[(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate.

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

The canonical SMILES for methoxy N-[(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]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@@H](C)OC)[nH]4)cc3)cc2)[nH]1)C(C)OC.

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

The InChIKey is QZRSLGVSSVGELV-XODIUDNHSA-N. The full InChI is InChI=1S/C37H47N7O6/c1-22(24(3)47-5)36(45)41-23(2)34-38-19-30(42-34)28-14-10-26(11-15-28)27-12-16-29(17-13-27)31-20-39-35(43-31)32-9-8-18-44(32)37(46)33(25(4)48-6)40-21-50-49-7/h10-17,19-25,32-33H,8-9,18H2,1-7H3,(H,38,42)(H,39,43)(H,41,45)/b40-21+/t22-,23+,24+,25?,32-,33-/m0/s1.

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

methoxy N-[(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate has a molecular weight of 685.83 g/mol, XLogP of 5.66, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methoxy N-[(2S)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(1R)-1-[[(2S,3R)-3-methoxy-2-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate is sourced from PubChem (CID 59347670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).