methoxy N-[(1R)-2-[(1S,3S,5S)-3-[5-[7-[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate

C49H46N8O6 — CID 89025536

About methoxy N-[(1R)-2-[(1S,3S,5S)-3-[5-[7-[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate

methoxy N-[(1R)-2-[(1S,3S,5S)-3-[5-[7-[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate (PubChem CID 89025536) has the molecular formula C49H46N8O6 and a molecular weight of 842.96 g/mol. Its IUPAC name is methoxy N-[(1R)-2-[(1S,3S,5S)-3-[5-[7-[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate.

Molecular Properties

• Compound Name: methoxy N-[(1R)-2-[(1S,3S,5S)-3-[5-[7-[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate
• PubChem CID: 89025536
• Molecular Formula: C49H46N8O6
• Molecular Weight: 842.96 g/mol
• Exact Mass: 842.35
• IUPAC Name: methoxy N-[(1R)-2-[(1S,3S,5S)-3-[5-[7-[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate
• SMILES: COO/C=N/[C@@H](C(=O)N1[C@H](c2ncc(-c3ccc4c(c3)Cc3cc(-c5cnc([C@@H]6C[C@@H]7C[C@@H]7N6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc3-4)[nH]2)C[C@@H]2C[C@@H]21)c1ccccc1
• InChI: InChI=1S/C49H46N8O6/c1-61-49(60)55-44(28-11-7-4-8-12-28)48(59)57-40-21-34(40)23-42(57)46-51-25-38(54-46)30-14-16-36-32(18-30)19-31-17-29(13-15-35(31)36)37-24-50-45(53-37)41-22-33-20-39(33)56(41)47(58)43(52-26-63-62-2)27-9-5-3-6-10-27/h3-18,24-26,33-34,39-44H,19-23H2,1-2H3,(H,50,53)(H,51,54)(H,55,60)/b52-26+/t33-,34-,39-,40-,41-,42-,43+,44+/m0/s1
• InChIKey: CVFBXVGMKUVPKM-KLQPQPOWSA-N
• XLogP: 7.81
• TPSA: 167.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.96
LogP ≤ 5	7.81
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-[(1R)-2-[(1S,3S,5S)-3-[5-[7-[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate?

The IUPAC name of methoxy N-[(1R)-2-[(1S,3S,5S)-3-[5-[7-[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate (CID 89025536) is methoxy N-[(1R)-2-[(1S,3S,5S)-3-[5-[7-[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate.

What is the SMILES notation for methoxy N-[(1R)-2-[(1S,3S,5S)-3-[5-[7-[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate?

The canonical SMILES for methoxy N-[(1R)-2-[(1S,3S,5S)-3-[5-[7-[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate is COO/C=N/[C@@H](C(=O)N1[C@H](c2ncc(-c3ccc4c(c3)Cc3cc(-c5cnc([C@@H]6C[C@@H]7C[C@@H]7N6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc3-4)[nH]2)C[C@@H]2C[C@@H]21)c1ccccc1.

What is the InChIKey of methoxy N-[(1R)-2-[(1S,3S,5S)-3-[5-[7-[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate?

The InChIKey is CVFBXVGMKUVPKM-KLQPQPOWSA-N. The full InChI is InChI=1S/C49H46N8O6/c1-61-49(60)55-44(28-11-7-4-8-12-28)48(59)57-40-21-34(40)23-42(57)46-51-25-38(54-46)30-14-16-36-32(18-30)19-31-17-29(13-15-35(31)36)37-24-50-45(53-37)41-22-33-20-39(33)56(41)47(58)43(52-26-63-62-2)27-9-5-3-6-10-27/h3-18,24-26,33-34,39-44H,19-23H2,1-2H3,(H,50,53)(H,51,54)(H,55,60)/b52-26+/t33-,34-,39-,40-,41-,42-,43+,44+/m0/s1.

What are the key properties of methoxy N-[(1R)-2-[(1S,3S,5S)-3-[5-[7-[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate?

methoxy N-[(1R)-2-[(1S,3S,5S)-3-[5-[7-[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate has a molecular weight of 842.96 g/mol, XLogP of 7.81, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methoxy N-[(1R)-2-[(1S,3S,5S)-3-[5-[7-[2-[(1S,3S,5S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]methanimidate is sourced from PubChem (CID 89025536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).