methoxy N-[(1R)-2-[(2S)-2-[6-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate

C38H41N9O6 — CID 59533503

About methoxy N-[(1R)-2-[(2S)-2-[6-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate

methoxy N-[(1R)-2-[(2S)-2-[6-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate (PubChem CID 59533503) has the molecular formula C38H41N9O6 and a molecular weight of 719.80 g/mol. Its IUPAC name is methoxy N-[(1R)-2-[(2S)-2-[6-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate.

Molecular Properties

• Compound Name: methoxy N-[(1R)-2-[(2S)-2-[6-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate
• PubChem CID: 59533503
• Molecular Formula: C38H41N9O6
• Molecular Weight: 719.80 g/mol
• Exact Mass: 719.32
• IUPAC Name: methoxy N-[(1R)-2-[(2S)-2-[6-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate
• SMILES: COO/C=N/[C@@H](C(=O)N1CCC[C@H]1c1nc2ncc(Cc3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)c4ccccc4)[nH]3)cc2[nH]1)c1ccccc1
• InChI: InChI=1S/C38H41N9O6/c1-51-38(50)44-32(26-13-7-4-8-14-26)37(49)46-17-9-15-29(46)34-40-22-27(42-34)19-24-20-28-33(39-21-24)45-35(43-28)30-16-10-18-47(30)36(48)31(41-23-53-52-2)25-11-5-3-6-12-25/h3-8,11-14,20-23,29-32H,9-10,15-19H2,1-2H3,(H,40,42)(H,44,50)(H,39,43,45)/b41-23+/t29-,30-,31+,32-/m0/s1
• InChIKey: OXDUDVLPMNEBNA-OXKVXOASSA-N
• XLogP: 5.04
• TPSA: 180.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.80
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[(2S)-2-[6-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate?

The IUPAC name of methoxy N-[(1R)-2-[(2S)-2-[6-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate (CID 59533503) is methoxy N-[(1R)-2-[(2S)-2-[6-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate.

What is the SMILES notation for methoxy N-[(1R)-2-[(2S)-2-[6-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate?

The canonical SMILES for methoxy N-[(1R)-2-[(2S)-2-[6-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate is COO/C=N/[C@@H](C(=O)N1CCC[C@H]1c1nc2ncc(Cc3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)c4ccccc4)[nH]3)cc2[nH]1)c1ccccc1.

What is the InChIKey of methoxy N-[(1R)-2-[(2S)-2-[6-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate?

The InChIKey is OXDUDVLPMNEBNA-OXKVXOASSA-N. The full InChI is InChI=1S/C38H41N9O6/c1-51-38(50)44-32(26-13-7-4-8-14-26)37(49)46-17-9-15-29(46)34-40-22-27(42-34)19-24-20-28-33(39-21-24)45-35(43-28)30-16-10-18-47(30)36(48)31(41-23-53-52-2)25-11-5-3-6-12-25/h3-8,11-14,20-23,29-32H,9-10,15-19H2,1-2H3,(H,40,42)(H,44,50)(H,39,43,45)/b41-23+/t29-,30-,31+,32-/m0/s1.

What are the key properties of methoxy N-[(1R)-2-[(2S)-2-[6-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate?

methoxy N-[(1R)-2-[(2S)-2-[6-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate has a molecular weight of 719.80 g/mol, XLogP of 5.04, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methoxy N-[(1R)-2-[(2S)-2-[6-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate is sourced from PubChem (CID 59533503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).