methoxy N-[(1R)-2-[(2S)-2-[6-[2-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate

C45H47N9O6 — CID 88569424

About methoxy N-[(1R)-2-[(2S)-2-[6-[2-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate

methoxy N-[(1R)-2-[(2S)-2-[6-[2-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate (PubChem CID 88569424) has the molecular formula C45H47N9O6 and a molecular weight of 809.93 g/mol. Its IUPAC name is methoxy N-[(1R)-2-[(2S)-2-[6-[2-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate.

Molecular Properties

• Compound Name: methoxy N-[(1R)-2-[(2S)-2-[6-[2-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate
• PubChem CID: 88569424
• Molecular Formula: C45H47N9O6
• Molecular Weight: 809.93 g/mol
• Exact Mass: 809.36
• IUPAC Name: methoxy N-[(1R)-2-[(2S)-2-[6-[2-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate
• SMILES: COO/C=N/[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(CCc3ccc(-c4n[nH]c([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)n4)cc3)cc2[nH]1)c1ccccc1
• InChI: InChI=1S/C45H47N9O6/c1-58-45(57)49-39(32-13-7-4-8-14-32)44(56)54-26-10-16-37(54)42-50-40(51-52-42)33-22-19-29(20-23-33)17-18-30-21-24-34-35(27-30)48-41(47-34)36-15-9-25-53(36)43(55)38(46-28-60-59-2)31-11-5-3-6-12-31/h3-8,11-14,19-24,27-28,36-39H,9-10,15-18,25-26H2,1-2H3,(H,47,48)(H,49,57)(H,50,51,52)/b46-28+/t36-,37-,38+,39+/m0/s1
• InChIKey: MNBDXCGNNAKKQB-RMFLDVNQSA-N
• XLogP: 6.91
• TPSA: 180.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.93
LogP ≤ 5	6.91
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-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate?

The IUPAC name of methoxy N-[(1R)-2-[(2S)-2-[6-[2-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate (CID 88569424) is methoxy N-[(1R)-2-[(2S)-2-[6-[2-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate.

What is the SMILES notation for methoxy N-[(1R)-2-[(2S)-2-[6-[2-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate?

The canonical SMILES for methoxy N-[(1R)-2-[(2S)-2-[6-[2-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate is COO/C=N/[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(CCc3ccc(-c4n[nH]c([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)n4)cc3)cc2[nH]1)c1ccccc1.

What is the InChIKey of methoxy N-[(1R)-2-[(2S)-2-[6-[2-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate?

The InChIKey is MNBDXCGNNAKKQB-RMFLDVNQSA-N. The full InChI is InChI=1S/C45H47N9O6/c1-58-45(57)49-39(32-13-7-4-8-14-32)44(56)54-26-10-16-37(54)42-50-40(51-52-42)33-22-19-29(20-23-33)17-18-30-21-24-34-35(27-30)48-41(47-34)36-15-9-25-53(36)43(55)38(46-28-60-59-2)31-11-5-3-6-12-31/h3-8,11-14,19-24,27-28,36-39H,9-10,15-18,25-26H2,1-2H3,(H,47,48)(H,49,57)(H,50,51,52)/b46-28+/t36-,37-,38+,39+/m0/s1.

What are the key properties of methoxy N-[(1R)-2-[(2S)-2-[6-[2-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate?

methoxy N-[(1R)-2-[(2S)-2-[6-[2-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate has a molecular weight of 809.93 g/mol, XLogP of 6.91, 14 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-[4-[5-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate is sourced from PubChem (CID 88569424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).