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

C46H50N10O6 — CID 89021168

About methoxy N-[(1R)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-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]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate (PubChem CID 89021168) has the molecular formula C46H50N10O6 and a molecular weight of 838.97 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]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-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]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate
• PubChem CID: 89021168
• Molecular Formula: C46H50N10O6
• Molecular Weight: 838.97 g/mol
• Exact Mass: 838.39
• IUPAC Name: methoxy N-[(1R)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate
• SMILES: COO/C=N/[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(N3CCN(c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)c6ccccc6)[nH]c5c4)CC3)cc2[nH]1)c1ccccc1
• InChI: InChI=1S/C46H50N10O6/c1-60-46(59)52-41(31-13-7-4-8-14-31)45(58)56-22-10-16-39(56)43-49-35-20-18-33(28-37(35)51-43)54-25-23-53(24-26-54)32-17-19-34-36(27-32)50-42(48-34)38-15-9-21-55(38)44(57)40(47-29-62-61-2)30-11-5-3-6-12-30/h3-8,11-14,17-20,27-29,38-41H,9-10,15-16,21-26H2,1-2H3,(H,48,50)(H,49,51)(H,52,59)/b47-29+/t38-,39-,40+,41-/m0/s1
• InChIKey: ADZQZUBSXIRHKX-UJECYQQYSA-N
• XLogP: 6.54
• TPSA: 173.61 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	838.97
LogP ≤ 5	6.54
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]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-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]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate (CID 89021168) is methoxy N-[(1R)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-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-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-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]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate is COO/C=N/[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(N3CCN(c4ccc5nc([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]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate?

The InChIKey is ADZQZUBSXIRHKX-UJECYQQYSA-N. The full InChI is InChI=1S/C46H50N10O6/c1-60-46(59)52-41(31-13-7-4-8-14-31)45(58)56-22-10-16-39(56)43-49-35-20-18-33(28-37(35)51-43)54-25-23-53(24-26-54)32-17-19-34-36(27-32)50-42(48-34)38-15-9-21-55(38)44(57)40(47-29-62-61-2)30-11-5-3-6-12-30/h3-8,11-14,17-20,27-29,38-41H,9-10,15-16,21-26H2,1-2H3,(H,48,50)(H,49,51)(H,52,59)/b47-29+/t38-,39-,40+,41-/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]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-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]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate has a molecular weight of 838.97 g/mol, XLogP of 6.54, 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]-3H-benzimidazol-5-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]methanimidate is sourced from PubChem (CID 89021168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).