(2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C52H58N8O3 — CID 66697453

IUPAC(2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(CC)CC)[nH]5)ccc4o3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C52H58N8O3/c1-5-57(6-2)47(37-17-11-9-12-18-37)51(61)59-29-15-21-43(59)49-53-33-41(55-49)35-23-25-36(26-24-35)46-32-40-31-39(27-28-45(40)63-46)42-34-54-50(56-42)44-22-16-30-60(44)52(62)48(58(7-3)8-4)38-19-13-10-14-20-38/h9-14,17-20,23-28,31-34,43-44,47-48H,5-8,15-16,21-22,29-30H2,1-4H3,(H,53,55)(H,54,56)/t43-,44-,47+,48+/m0/s1
InChIKeyDGBILIJUKKPTAN-UNWJUUMBSA-N
MW843.09 g/mol
LogP10.37
Rot. Bonds15

About (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 66697453) has the molecular formula C52H58N8O3 and a molecular weight of 843.09 g/mol. Its IUPAC name is (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID66697453
Molecular FormulaC52H58N8O3
Molecular Weight843.09 g/mol
Exact Mass842.46
IUPAC Name(2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(CC)CC)[nH]5)ccc4o3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C52H58N8O3/c1-5-57(6-2)47(37-17-11-9-12-18-37)51(61)59-29-15-21-43(59)49-53-33-41(55-49)35-23-25-36(26-24-35)46-32-40-31-39(27-28-45(40)63-46)42-34-54-50(56-42)44-22-16-30-60(44)52(62)48(58(7-3)8-4)38-19-13-10-14-20-38/h9-14,17-20,23-28,31-34,43-44,47-48H,5-8,15-16,21-22,29-30H2,1-4H3,(H,53,55)(H,54,56)/t43-,44-,47+,48+/m0/s1
InChIKeyDGBILIJUKKPTAN-UNWJUUMBSA-N
XLogP10.37
TPSA117.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.09
LogP ≤ 510.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 66697453) is (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(CC)CC)[nH]5)ccc4o3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is DGBILIJUKKPTAN-UNWJUUMBSA-N. The full InChI is InChI=1S/C52H58N8O3/c1-5-57(6-2)47(37-17-11-9-12-18-37)51(61)59-29-15-21-43(59)49-53-33-41(55-49)35-23-25-36(26-24-35)46-32-40-31-39(27-28-45(40)63-46)42-34-54-50(56-42)44-22-16-30-60(44)52(62)48(58(7-3)8-4)38-19-13-10-14-20-38/h9-14,17-20,23-28,31-34,43-44,47-48H,5-8,15-16,21-22,29-30H2,1-4H3,(H,53,55)(H,54,56)/t43-,44-,47+,48+/m0/s1.
What are the key properties of (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 843.09 g/mol, XLogP of 10.37, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 66697453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).