(2S)-2,3-dimethyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;sulfane

C20H31N3OS2 — CID 158239742

IUPAC(2S)-2,3-dimethyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;sulfane
SMILESCc1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](C)C(C)C)[nH]2)cc1.S.S
InChIInChI=1S/C20H27N3O.2H2S/c1-13(2)15(4)20(24)23-11-5-6-18(23)19-21-12-17(22-19)16-9-7-14(3)8-10-16;;/h7-10,12-13,15,18H,5-6,11H2,1-4H3,(H,21,22);2*1H2/t15-,18-;;/m0../s1
InChIKeyGFJZCDFUCASIBB-WQPBPYDNSA-N
MW393.62 g/mol
LogP4.57
Rot. Bonds4

About (2S)-2,3-dimethyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;sulfane

(2S)-2,3-dimethyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;sulfane (PubChem CID 158239742) has the molecular formula C20H31N3OS2 and a molecular weight of 393.62 g/mol. Its IUPAC name is (2S)-2,3-dimethyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;sulfane.

Molecular Properties

Compound Name(2S)-2,3-dimethyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;sulfane
PubChem CID158239742
Molecular FormulaC20H31N3OS2
Molecular Weight393.62 g/mol
Exact Mass393.19
IUPAC Name(2S)-2,3-dimethyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;sulfane
SMILESCc1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](C)C(C)C)[nH]2)cc1.S.S
InChIInChI=1S/C20H27N3O.2H2S/c1-13(2)15(4)20(24)23-11-5-6-18(23)19-21-12-17(22-19)16-9-7-14(3)8-10-16;;/h7-10,12-13,15,18H,5-6,11H2,1-4H3,(H,21,22);2*1H2/t15-,18-;;/m0../s1
InChIKeyGFJZCDFUCASIBB-WQPBPYDNSA-N
XLogP4.57
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.62
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-methyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one
CID 58315985
1-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone
CID 162721818
cyclopropyl-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
CID 163365317
(2S)-3-methyl-2-(methylamino)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one
CID 67147145
(2S)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-amino-4-methylpent-1-en-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 90151836
(2S,3S)-3-methyl-2-(methylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one
CID 118928224
(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;dihydrochloride
CID 160621317
(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 58490659
1-[2-[5-[4-[2-[2-[1-(3-hydroxy-2-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 90950746
methyl N-[1-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130370614
methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59669121
(2S)-2-amino-1-[2-[5-[4-[4-[2-[1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 25229825

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-dimethyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;sulfane?
The IUPAC name of (2S)-2,3-dimethyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;sulfane (CID 158239742) is (2S)-2,3-dimethyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;sulfane.
What is the SMILES notation for (2S)-2,3-dimethyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;sulfane?
The canonical SMILES for (2S)-2,3-dimethyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;sulfane is Cc1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](C)C(C)C)[nH]2)cc1.S.S.
What is the InChIKey of (2S)-2,3-dimethyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;sulfane?
The InChIKey is GFJZCDFUCASIBB-WQPBPYDNSA-N. The full InChI is InChI=1S/C20H27N3O.2H2S/c1-13(2)15(4)20(24)23-11-5-6-18(23)19-21-12-17(22-19)16-9-7-14(3)8-10-16;;/h7-10,12-13,15,18H,5-6,11H2,1-4H3,(H,21,22);2*1H2/t15-,18-;;/m0../s1.
What are the key properties of (2S)-2,3-dimethyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;sulfane?
(2S)-2,3-dimethyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;sulfane has a molecular weight of 393.62 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-dimethyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;sulfane is sourced from PubChem (CID 158239742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).