1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione

C42H36N6O5 — CID 58079227

IUPAC1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione
SMILESO=C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(Oc3cccc(-c4cnc([C@@H]5CCCN5C(=O)C(=O)c5ccccc5)[nH]4)c3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C42H36N6O5/c49-37(28-10-3-1-4-11-28)41(51)47-22-8-16-35(47)39-43-25-33(45-39)27-18-20-31(21-19-27)53-32-15-7-14-30(24-32)34-26-44-40(46-34)36-17-9-23-48(36)42(52)38(50)29-12-5-2-6-13-29/h1-7,10-15,18-21,24-26,35-36H,8-9,16-17,22-23H2,(H,43,45)(H,44,46)/t35-,36-/m0/s1
InChIKeyQPGLYWGITQUJPZ-ZPGRZCPFSA-N
MW704.79 g/mol
LogP7.35
Rot. Bonds10

About 1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione

1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione (PubChem CID 58079227) has the molecular formula C42H36N6O5 and a molecular weight of 704.79 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione.

Molecular Properties

Compound Name1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione
PubChem CID58079227
Molecular FormulaC42H36N6O5
Molecular Weight704.79 g/mol
Exact Mass704.27
IUPAC Name1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione
SMILESO=C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(Oc3cccc(-c4cnc([C@@H]5CCCN5C(=O)C(=O)c5ccccc5)[nH]4)c3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C42H36N6O5/c49-37(28-10-3-1-4-11-28)41(51)47-22-8-16-35(47)39-43-25-33(45-39)27-18-20-31(21-19-27)53-32-15-7-14-30(24-32)34-26-44-40(46-34)36-17-9-23-48(36)42(52)38(50)29-12-5-2-6-13-29/h1-7,10-15,18-21,24-26,35-36H,8-9,16-17,22-23H2,(H,43,45)(H,44,46)/t35-,36-/m0/s1
InChIKeyQPGLYWGITQUJPZ-ZPGRZCPFSA-N
XLogP7.35
TPSA141.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.79
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione?
The IUPAC name of 1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione (CID 58079227) is 1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione.
What is the SMILES notation for 1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione?
The canonical SMILES for 1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione is O=C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(Oc3cccc(-c4cnc([C@@H]5CCCN5C(=O)C(=O)c5ccccc5)[nH]4)c3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of 1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione?
The InChIKey is QPGLYWGITQUJPZ-ZPGRZCPFSA-N. The full InChI is InChI=1S/C42H36N6O5/c49-37(28-10-3-1-4-11-28)41(51)47-22-8-16-35(47)39-43-25-33(45-39)27-18-20-31(21-19-27)53-32-15-7-14-30(24-32)34-26-44-40(46-34)36-17-9-23-48(36)42(52)38(50)29-12-5-2-6-13-29/h1-7,10-15,18-21,24-26,35-36H,8-9,16-17,22-23H2,(H,43,45)(H,44,46)/t35-,36-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione?
1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione has a molecular weight of 704.79 g/mol, XLogP of 7.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione is sourced from PubChem (CID 58079227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).