2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazole

C44H42N6O4S2 — CID 58316040

IUPAC2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazole
SMILESO=S(=O)(Cc1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5S(=O)(=O)Cc5ccccc5)[nH]4)c4ccccc34)cc2)[nH]1
InChIInChI=1S/C44H42N6O4S2/c51-55(52,29-31-11-3-1-4-12-31)49-25-9-17-41(49)43-45-27-39(47-43)34-21-19-33(20-22-34)35-23-24-38(37-16-8-7-15-36(35)37)40-28-46-44(48-40)42-18-10-26-50(42)56(53,54)30-32-13-5-2-6-14-32/h1-8,11-16,19-24,27-28,41-42H,9-10,17-18,25-26,29-30H2,(H,45,47)(H,46,48)/t41-,42-/m0/s1
InChIKeyWYFBFUCGDDJVCG-COCZKOEFSA-N
MW782.99 g/mol
LogP8.62
Rot. Bonds11

About 2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazole

2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazole (PubChem CID 58316040) has the molecular formula C44H42N6O4S2 and a molecular weight of 782.99 g/mol. Its IUPAC name is 2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazole.

Molecular Properties

Compound Name2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazole
PubChem CID58316040
Molecular FormulaC44H42N6O4S2
Molecular Weight782.99 g/mol
Exact Mass782.27
IUPAC Name2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazole
SMILESO=S(=O)(Cc1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5S(=O)(=O)Cc5ccccc5)[nH]4)c4ccccc34)cc2)[nH]1
InChIInChI=1S/C44H42N6O4S2/c51-55(52,29-31-11-3-1-4-12-31)49-25-9-17-41(49)43-45-27-39(47-43)34-21-19-33(20-22-34)35-23-24-38(37-16-8-7-15-36(35)37)40-28-46-44(48-40)42-18-10-26-50(42)56(53,54)30-32-13-5-2-6-14-32/h1-8,11-16,19-24,27-28,41-42H,9-10,17-18,25-26,29-30H2,(H,45,47)(H,46,48)/t41-,42-/m0/s1
InChIKeyWYFBFUCGDDJVCG-COCZKOEFSA-N
XLogP8.62
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.99
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazole?
The IUPAC name of 2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazole (CID 58316040) is 2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazole.
What is the SMILES notation for 2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazole?
The canonical SMILES for 2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazole is O=S(=O)(Cc1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5S(=O)(=O)Cc5ccccc5)[nH]4)c4ccccc34)cc2)[nH]1.
What is the InChIKey of 2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazole?
The InChIKey is WYFBFUCGDDJVCG-COCZKOEFSA-N. The full InChI is InChI=1S/C44H42N6O4S2/c51-55(52,29-31-11-3-1-4-12-31)49-25-9-17-41(49)43-45-27-39(47-43)34-21-19-33(20-22-34)35-23-24-38(37-16-8-7-15-36(35)37)40-28-46-44(48-40)42-18-10-26-50(42)56(53,54)30-32-13-5-2-6-14-32/h1-8,11-16,19-24,27-28,41-42H,9-10,17-18,25-26,29-30H2,(H,45,47)(H,46,48)/t41-,42-/m0/s1.
What are the key properties of 2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazole?
2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazole has a molecular weight of 782.99 g/mol, XLogP of 8.62, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-5-[4-[4-[2-[(2S)-1-benzylsulfonylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazole is sourced from PubChem (CID 58316040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).