1-[2-[6-[4-[2-[1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione

C44H36N6O4 — CID 75587489

IUPAC1-[2-[6-[4-[2-[1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione
SMILESO=C(C(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C(=O)C(=O)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C44H36N6O4/c51-39(29-9-3-1-4-10-29)43(53)49-23-7-13-37(49)41-45-33-21-19-31(25-35(33)47-41)27-15-17-28(18-16-27)32-20-22-34-36(26-32)48-42(46-34)38-14-8-24-50(38)44(54)40(52)30-11-5-2-6-12-30/h1-6,9-12,15-22,25-26,37-38H,7-8,13-14,23-24H2,(H,45,47)(H,46,48)
InChIKeyWMRMUWVSSTULDW-UHFFFAOYSA-N
MW712.81 g/mol
LogP7.87
Rot. Bonds8

About 1-[2-[6-[4-[2-[1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione

1-[2-[6-[4-[2-[1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione (PubChem CID 75587489) has the molecular formula C44H36N6O4 and a molecular weight of 712.81 g/mol. Its IUPAC name is 1-[2-[6-[4-[2-[1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione.

Molecular Properties

Compound Name1-[2-[6-[4-[2-[1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione
PubChem CID75587489
Molecular FormulaC44H36N6O4
Molecular Weight712.81 g/mol
Exact Mass712.28
IUPAC Name1-[2-[6-[4-[2-[1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione
SMILESO=C(C(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C(=O)C(=O)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C44H36N6O4/c51-39(29-9-3-1-4-10-29)43(53)49-23-7-13-37(49)41-45-33-21-19-31(25-35(33)47-41)27-15-17-28(18-16-27)32-20-22-34-36(26-32)48-42(46-34)38-14-8-24-50(38)44(54)40(52)30-11-5-2-6-12-30/h1-6,9-12,15-22,25-26,37-38H,7-8,13-14,23-24H2,(H,45,47)(H,46,48)
InChIKeyWMRMUWVSSTULDW-UHFFFAOYSA-N
XLogP7.87
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.81
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[6-[4-[2-[1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[4-[2-[1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione?
The IUPAC name of 1-[2-[6-[4-[2-[1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione (CID 75587489) is 1-[2-[6-[4-[2-[1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione.
What is the SMILES notation for 1-[2-[6-[4-[2-[1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione?
The canonical SMILES for 1-[2-[6-[4-[2-[1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione is O=C(C(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C(=O)C(=O)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1.
What is the InChIKey of 1-[2-[6-[4-[2-[1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione?
The InChIKey is WMRMUWVSSTULDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N6O4/c51-39(29-9-3-1-4-10-29)43(53)49-23-7-13-37(49)41-45-33-21-19-31(25-35(33)47-41)27-15-17-28(18-16-27)32-20-22-34-36(26-32)48-42(46-34)38-14-8-24-50(38)44(54)40(52)30-11-5-2-6-12-30/h1-6,9-12,15-22,25-26,37-38H,7-8,13-14,23-24H2,(H,45,47)(H,46,48).
What are the key properties of 1-[2-[6-[4-[2-[1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione?
1-[2-[6-[4-[2-[1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione has a molecular weight of 712.81 g/mol, XLogP of 7.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[4-[2-[1-(2-oxo-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethane-1,2-dione is sourced from PubChem (CID 75587489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).