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

C46H44N10O6 — CID 59533492

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

methoxy N-[(1R)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate (PubChem CID 59533492) has the molecular formula C46H44N10O6 and a molecular weight of 832.92 g/mol. Its IUPAC name is methoxy N-[(1R)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-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-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate
• PubChem CID: 59533492
• Molecular Formula: C46H44N10O6
• Molecular Weight: 832.92 g/mol
• Exact Mass: 832.34
• IUPAC Name: methoxy N-[(1R)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-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(-c3ccc(-c4cnc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1
• InChI: InChI=1S/C46H44N10O6/c1-60-46(59)52-39(31-13-7-4-8-14-31)45(58)56-22-10-16-37(56)43-51-35-24-33(26-48-41(35)54-43)29-19-17-28(18-20-29)32-23-34-40(47-25-32)53-42(50-34)36-15-9-21-55(36)44(57)38(49-27-62-61-2)30-11-5-3-6-12-30/h3-8,11-14,17-20,23-27,36-39H,9-10,15-16,21-22H2,1-2H3,(H,52,59)(H,47,50,53)(H,48,51,54)/b49-27+/t36-,37-,38+,39-/m0/s1
• InChIKey: ZYLYXMIYVKNIHP-FQOIGVEUSA-N
• XLogP: 7.34
• TPSA: 192.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.92
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-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-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate (CID 59533492) is methoxy N-[(1R)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-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-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-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-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-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(-c3ccc(-c4cnc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1.

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

The InChIKey is ZYLYXMIYVKNIHP-FQOIGVEUSA-N. The full InChI is InChI=1S/C46H44N10O6/c1-60-46(59)52-39(31-13-7-4-8-14-31)45(58)56-22-10-16-37(56)43-51-35-24-33(26-48-41(35)54-43)29-19-17-28(18-20-29)32-23-34-40(47-25-32)53-42(50-34)36-15-9-21-55(36)44(57)38(49-27-62-61-2)30-11-5-3-6-12-30/h3-8,11-14,17-20,23-27,36-39H,9-10,15-16,21-22H2,1-2H3,(H,52,59)(H,47,50,53)(H,48,51,54)/b49-27+/t36-,37-,38+,39-/m0/s1.

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

methoxy N-[(1R)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate has a molecular weight of 832.92 g/mol, XLogP of 7.34, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methoxy N-[(1R)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate is sourced from PubChem (CID 59533492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).