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

C41H43N7O6 — CID 59533557

About methoxy N-[(1R)-2-[(2S)-2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]methyl]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-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]methyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate (PubChem CID 59533557) has the molecular formula C41H43N7O6 and a molecular weight of 729.84 g/mol. Its IUPAC name is methoxy N-[(1R)-2-[(2S)-2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]methyl]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-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]methyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate
• PubChem CID: 59533557
• Molecular Formula: C41H43N7O6
• Molecular Weight: 729.84 g/mol
• Exact Mass: 729.33
• IUPAC Name: methoxy N-[(1R)-2-[(2S)-2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]methyl]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(C[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)c4ccccc4)cc3)cc2[nH]1)c1ccccc1
• InChI: InChI=1S/C41H43N7O6/c1-52-41(51)45-36(30-13-7-4-8-14-30)40(50)47-21-9-15-32(47)23-27-17-19-28(20-18-27)31-24-33-37(42-25-31)46-38(44-33)34-16-10-22-48(34)39(49)35(43-26-54-53-2)29-11-5-3-6-12-29/h3-8,11-14,17-20,24-26,32,34-36H,9-10,15-16,21-23H2,1-2H3,(H,45,51)(H,42,44,46)/b43-26+/t32-,34-,35+,36-/m0/s1
• InChIKey: XFABKSUIVKKFRZ-QXCUGPHRSA-N
• XLogP: 6.27
• TPSA: 151.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.84
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
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-[(2S)-2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]methyl]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-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]methyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate (CID 59533557) is methoxy N-[(1R)-2-[(2S)-2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]methyl]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-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]methyl]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-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]methyl]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(C[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)c4ccccc4)cc3)cc2[nH]1)c1ccccc1.

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

The InChIKey is XFABKSUIVKKFRZ-QXCUGPHRSA-N. The full InChI is InChI=1S/C41H43N7O6/c1-52-41(51)45-36(30-13-7-4-8-14-30)40(50)47-21-9-15-32(47)23-27-17-19-28(20-18-27)31-24-33-37(42-25-31)46-38(44-33)34-16-10-22-48(34)39(49)35(43-26-54-53-2)29-11-5-3-6-12-29/h3-8,11-14,17-20,24-26,32,34-36H,9-10,15-16,21-23H2,1-2H3,(H,45,51)(H,42,44,46)/b43-26+/t32-,34-,35+,36-/m0/s1.

What are the key properties of methoxy N-[(1R)-2-[(2S)-2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]methyl]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-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]methyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate has a molecular weight of 729.84 g/mol, XLogP of 6.27, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methoxy N-[(1R)-2-[(2S)-2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]methyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate is sourced from PubChem (CID 59533557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).