3-(benzenesulfonyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one

C44H44N6O7S2 — CID 58079242

IUPAC3-(benzenesulfonyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc(Oc3cccc(-c4cnc([C@@H]5CCCN5C(=O)CCS(=O)(=O)c5ccccc5)[nH]4)c3)cc2)[nH]1
InChIInChI=1S/C44H44N6O7S2/c51-41(22-26-58(53,54)35-12-3-1-4-13-35)49-24-8-16-39(49)43-45-29-37(47-43)31-18-20-33(21-19-31)57-34-11-7-10-32(28-34)38-30-46-44(48-38)40-17-9-25-50(40)42(52)23-27-59(55,56)36-14-5-2-6-15-36/h1-7,10-15,18-21,28-30,39-40H,8-9,16-17,22-27H2,(H,45,47)(H,46,48)/t39-,40-/m0/s1
InChIKeyVFUORQZJKJAWED-ZAQUEYBZSA-N
MW833.01 g/mol
LogP7.31
Rot. Bonds14

About 3-(benzenesulfonyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 58079242) has the molecular formula C44H44N6O7S2 and a molecular weight of 833.01 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID58079242
Molecular FormulaC44H44N6O7S2
Molecular Weight833.01 g/mol
Exact Mass832.27
IUPAC Name3-(benzenesulfonyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc(Oc3cccc(-c4cnc([C@@H]5CCCN5C(=O)CCS(=O)(=O)c5ccccc5)[nH]4)c3)cc2)[nH]1
InChIInChI=1S/C44H44N6O7S2/c51-41(22-26-58(53,54)35-12-3-1-4-13-35)49-24-8-16-39(49)43-45-29-37(47-43)31-18-20-33(21-19-31)57-34-11-7-10-32(28-34)38-30-46-44(48-38)40-17-9-25-50(40)42(52)23-27-59(55,56)36-14-5-2-6-15-36/h1-7,10-15,18-21,28-30,39-40H,8-9,16-17,22-27H2,(H,45,47)(H,46,48)/t39-,40-/m0/s1
InChIKeyVFUORQZJKJAWED-ZAQUEYBZSA-N
XLogP7.31
TPSA175.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.01
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-(benzenesulfonyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane
CID 159985199
[(2S)-2-[5-[4-[3-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 58079252
2-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-[(2R)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 97000779
1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 146132426
1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 124621608
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
[(2S)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 97009815
methyl N-[(2S)-1-[(2S)-2-[5-[3-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]sulfonyloxyphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 142736585
2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 129096469
1-[2-[5-(3-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 174731623
3-methyl-1-[2-[5-[4-[6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one
CID 66982085
1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 59386211

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one (CID 58079242) is 3-(benzenesulfonyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc(Oc3cccc(-c4cnc([C@@H]5CCCN5C(=O)CCS(=O)(=O)c5ccccc5)[nH]4)c3)cc2)[nH]1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is VFUORQZJKJAWED-ZAQUEYBZSA-N. The full InChI is InChI=1S/C44H44N6O7S2/c51-41(22-26-58(53,54)35-12-3-1-4-13-35)49-24-8-16-39(49)43-45-29-37(47-43)31-18-20-33(21-19-31)57-34-11-7-10-32(28-34)38-30-46-44(48-38)40-17-9-25-50(40)42(52)23-27-59(55,56)36-14-5-2-6-15-36/h1-7,10-15,18-21,28-30,39-40H,8-9,16-17,22-27H2,(H,45,47)(H,46,48)/t39-,40-/m0/s1.
What are the key properties of 3-(benzenesulfonyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
3-(benzenesulfonyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 833.01 g/mol, XLogP of 7.31, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 58079242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).