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

C46H48N8O6 — CID 59481422

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

methoxy N-[(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate (PubChem CID 59481422) has the molecular formula C46H48N8O6 and a molecular weight of 808.94 g/mol. Its IUPAC name is methoxy N-[(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate.

Molecular Properties

• Compound Name: methoxy N-[(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate
• PubChem CID: 59481422
• Molecular Formula: C46H48N8O6
• Molecular Weight: 808.94 g/mol
• Exact Mass: 808.37
• IUPAC Name: methoxy N-[(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate
• SMILES: COO/C=N/[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(CCc3ccc4nc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]c4c3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C46H48N8O6/c1-58-46(57)52-41(34-13-7-4-8-14-34)45(56)54-26-10-16-39(54)43-49-35-24-21-31(27-36(35)50-43)18-17-30-19-22-32(23-20-30)37-28-47-42(51-37)38-15-9-25-53(38)44(55)40(48-29-60-59-2)33-11-5-3-6-12-33/h3-8,11-14,19-24,27-29,38-41H,9-10,15-18,25-26H2,1-2H3,(H,47,51)(H,49,50)(H,52,57)/b48-29+/t38-,39-,40+,41+/m0/s1
• InChIKey: RGIZRQOMLMIQQK-IKUSWVAKSA-N
• XLogP: 7.51
• TPSA: 167.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.94
LogP ≤ 5	7.51
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-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate?

The IUPAC name of methoxy N-[(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate (CID 59481422) is methoxy N-[(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate.

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

The canonical SMILES for methoxy N-[(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate is COO/C=N/[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(CCc3ccc4nc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]c4c3)cc2)[nH]1)c1ccccc1.

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

The InChIKey is RGIZRQOMLMIQQK-IKUSWVAKSA-N. The full InChI is InChI=1S/C46H48N8O6/c1-58-46(57)52-41(34-13-7-4-8-14-34)45(56)54-26-10-16-39(54)43-49-35-24-21-31(27-36(35)50-43)18-17-30-19-22-32(23-20-30)37-28-47-42(51-37)38-15-9-25-53(38)44(55)40(48-29-60-59-2)33-11-5-3-6-12-33/h3-8,11-14,19-24,27-29,38-41H,9-10,15-18,25-26H2,1-2H3,(H,47,51)(H,49,50)(H,52,57)/b48-29+/t38-,39-,40+,41+/m0/s1.

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

methoxy N-[(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate has a molecular weight of 808.94 g/mol, XLogP of 7.51, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methoxy N-[(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate is sourced from PubChem (CID 59481422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).