methyl 6-[2-[5-[2-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-6-oxo-5-phenylhexanoate

C51H50FN7O7 — CID 123210585

About methyl 6-[2-[5-[2-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-6-oxo-5-phenylhexanoate

methyl 6-[2-[5-[2-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-6-oxo-5-phenylhexanoate (PubChem CID 123210585) has the molecular formula C51H50FN7O7 and a molecular weight of 892.00 g/mol. Its IUPAC name is methyl 6-[2-[5-[2-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-6-oxo-5-phenylhexanoate.

Molecular Properties

• Compound Name: methyl 6-[2-[5-[2-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-6-oxo-5-phenylhexanoate
• PubChem CID: 123210585
• Molecular Formula: C51H50FN7O7
• Molecular Weight: 892.00 g/mol
• Exact Mass: 891.38
• IUPAC Name: methyl 6-[2-[5-[2-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-6-oxo-5-phenylhexanoate
• SMILES: COC(=O)CCCC(C(=O)N1CCCC1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)c6ccccc6)[nH]5)cc4F)cc3c2)[nH]1)c1ccccc1
• InChI: InChI=1S/C51H50FN7O7/c1-64-45(60)19-9-16-36(31-12-5-3-6-13-31)49(61)58-24-10-17-41(58)47-53-29-39(55-47)33-21-23-43-35(26-33)28-44(66-43)37-22-20-34(27-38(37)52)40-30-54-48(56-40)42-18-11-25-59(42)50(62)46(57-51(63)65-2)32-14-7-4-8-15-32/h3-8,12-15,20-23,26-30,36,41-42,46H,9-11,16-19,24-25H2,1-2H3,(H,53,55)(H,54,56)(H,57,63)
• InChIKey: AADYFBBTRYCGLR-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 175.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.00
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[5-[2-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-6-oxo-5-phenylhexanoate?

The IUPAC name of methyl 6-[2-[5-[2-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-6-oxo-5-phenylhexanoate (CID 123210585) is methyl 6-[2-[5-[2-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-6-oxo-5-phenylhexanoate.

What is the SMILES notation for methyl 6-[2-[5-[2-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-6-oxo-5-phenylhexanoate?

The canonical SMILES for methyl 6-[2-[5-[2-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-6-oxo-5-phenylhexanoate is COC(=O)CCCC(C(=O)N1CCCC1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)c6ccccc6)[nH]5)cc4F)cc3c2)[nH]1)c1ccccc1.

What is the InChIKey of methyl 6-[2-[5-[2-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-6-oxo-5-phenylhexanoate?

The InChIKey is AADYFBBTRYCGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50FN7O7/c1-64-45(60)19-9-16-36(31-12-5-3-6-13-31)49(61)58-24-10-17-41(58)47-53-29-39(55-47)33-21-23-43-35(26-33)28-44(66-43)37-22-20-34(27-38(37)52)40-30-54-48(56-40)42-18-11-25-59(42)50(62)46(57-51(63)65-2)32-14-7-4-8-15-32/h3-8,12-15,20-23,26-30,36,41-42,46H,9-11,16-19,24-25H2,1-2H3,(H,53,55)(H,54,56)(H,57,63).

What are the key properties of methyl 6-[2-[5-[2-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-6-oxo-5-phenylhexanoate?

methyl 6-[2-[5-[2-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-6-oxo-5-phenylhexanoate has a molecular weight of 892.00 g/mol, XLogP of 9.57, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[2-[5-[2-[2-fluoro-4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-6-oxo-5-phenylhexanoate is sourced from PubChem (CID 123210585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).