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

C42H44N6O3S2 — CID 159985199

IUPAC2-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
SMILESO=C(Cc1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc(Oc3ccc(-c4cnc([C@@H]5CCCN5C(=O)Cc5ccccc5)[nH]4)cc3)cc2)[nH]1.S.S
InChIInChI=1S/C42H40N6O3.2H2S/c49-39(25-29-9-3-1-4-10-29)47-23-7-13-37(47)41-43-27-35(45-41)31-15-19-33(20-16-31)51-34-21-17-32(18-22-34)36-28-44-42(46-36)38-14-8-24-48(38)40(50)26-30-11-5-2-6-12-30;;/h1-6,9-12,15-22,27-28,37-38H,7-8,13-14,23-26H2,(H,43,45)(H,44,46);2*1H2/t37-,38-;;/m0../s1
InChIKeyOGFZWOCNMPQVTQ-AZRAFXMZSA-N
MW744.99 g/mol
LogP8.30
Rot. Bonds10

About 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

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 (PubChem CID 159985199) has the molecular formula C42H44N6O3S2 and a molecular weight of 744.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID159985199
Molecular FormulaC42H44N6O3S2
Molecular Weight744.99 g/mol
Exact Mass744.29
IUPAC Name2-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
SMILESO=C(Cc1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc(Oc3ccc(-c4cnc([C@@H]5CCCN5C(=O)Cc5ccccc5)[nH]4)cc3)cc2)[nH]1.S.S
InChIInChI=1S/C42H40N6O3.2H2S/c49-39(25-29-9-3-1-4-10-29)47-23-7-13-37(47)41-43-27-35(45-41)31-15-19-33(20-16-31)51-34-21-17-32(18-22-34)36-28-44-42(46-36)38-14-8-24-48(38)40(50)26-30-11-5-2-6-12-30;;/h1-6,9-12,15-22,27-28,37-38H,7-8,13-14,23-26H2,(H,43,45)(H,44,46);2*1H2/t37-,38-;;/m0../s1
InChIKeyOGFZWOCNMPQVTQ-AZRAFXMZSA-N
XLogP8.30
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.99
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 146132426
2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 70986628
1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2R)-2-amino-4-methyl-1H-azet-2-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 70986255
[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl] N-methylcarbamate
CID 91329661
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 91509250
tert-butyl 4-methyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 70986182
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
2-phenyl-1-[2-[5-[2-[2-[1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 123692674
2-phenyl-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 51036231
1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone
CID 124621620
2-(3-fluoro-4-methoxyphenyl)-1-[2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 126766506
tert-butyl 2-[5-[4-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(4-phenylmethoxyphenyl)cyclopropyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 77407085

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc(Oc3ccc(-c4cnc([C@@H]5CCCN5C(=O)Cc5ccccc5)[nH]4)cc3)cc2)[nH]1.S.S.
What is the InChIKey of 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?
The InChIKey is OGFZWOCNMPQVTQ-AZRAFXMZSA-N. The full InChI is InChI=1S/C42H40N6O3.2H2S/c49-39(25-29-9-3-1-4-10-29)47-23-7-13-37(47)41-43-27-35(45-41)31-15-19-33(20-16-31)51-34-21-17-32(18-22-34)36-28-44-42(46-36)38-14-8-24-48(38)40(50)26-30-11-5-2-6-12-30;;/h1-6,9-12,15-22,27-28,37-38H,7-8,13-14,23-26H2,(H,43,45)(H,44,46);2*1H2/t37-,38-;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 744.99 g/mol, XLogP of 8.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159985199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).