tert-butyl (2S,4R)-4-hydroxy-2-[5-[[3-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C23H28N4O3S — CID 156873479

IUPACtert-butyl (2S,4R)-4-hydroxy-2-[5-[[3-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1ncsc1-c1cccc(Cc2cnc([C@@H]3C[C@@H](O)CN3C(=O)OC(C)(C)C)[nH]2)c1
InChIInChI=1S/C23H28N4O3S/c1-14-20(31-13-25-14)16-7-5-6-15(8-16)9-17-11-24-21(26-17)19-10-18(28)12-27(19)22(29)30-23(2,3)4/h5-8,11,13,18-19,28H,9-10,12H2,1-4H3,(H,24,26)/t18-,19+/m1/s1
InChIKeyBIQFOCDBCVPOLI-MOPGFXCFSA-N
MW440.57 g/mol
LogP4.48
Rot. Bonds4

About tert-butyl (2S,4R)-4-hydroxy-2-[5-[[3-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-hydroxy-2-[5-[[3-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 156873479) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-hydroxy-2-[5-[[3-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-hydroxy-2-[5-[[3-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID156873479
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Nametert-butyl (2S,4R)-4-hydroxy-2-[5-[[3-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1ncsc1-c1cccc(Cc2cnc([C@@H]3C[C@@H](O)CN3C(=O)OC(C)(C)C)[nH]2)c1
InChIInChI=1S/C23H28N4O3S/c1-14-20(31-13-25-14)16-7-5-6-15(8-16)9-17-11-24-21(26-17)19-10-18(28)12-27(19)22(29)30-23(2,3)4/h5-8,11,13,18-19,28H,9-10,12H2,1-4H3,(H,24,26)/t18-,19+/m1/s1
InChIKeyBIQFOCDBCVPOLI-MOPGFXCFSA-N
XLogP4.48
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 146502055
[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate
CID 175149484
[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 146502337
tert-butyl (4R)-4-hydroxy-2-[4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 157064053
[(2S)-1-[(2S,4R)-2-(5-benzyl-1H-imidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 146502278
tert-butyl (2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 122539904
ethane;1-[4-hydroxy-2-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 176976586
tert-butyl (2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidine-1-carboxylate
CID 148836183
2-amino-1-[(2S,4R)-4-hydroxy-2-[5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 146501957
tert-butyl (2S)-4-fluoro-2-[5-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 118928218
tert-butyl 4-methyl-2-[5-[4-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123240026
tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate
CID 67682758

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-[5-[[3-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-[5-[[3-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 156873479) is tert-butyl (2S,4R)-4-hydroxy-2-[5-[[3-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-hydroxy-2-[5-[[3-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-hydroxy-2-[5-[[3-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is Cc1ncsc1-c1cccc(Cc2cnc([C@@H]3C[C@@H](O)CN3C(=O)OC(C)(C)C)[nH]2)c1.
What is the InChIKey of tert-butyl (2S,4R)-4-hydroxy-2-[5-[[3-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is BIQFOCDBCVPOLI-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-14-20(31-13-25-14)16-7-5-6-15(8-16)9-17-11-24-21(26-17)19-10-18(28)12-27(19)22(29)30-23(2,3)4/h5-8,11,13,18-19,28H,9-10,12H2,1-4H3,(H,24,26)/t18-,19+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-hydroxy-2-[5-[[3-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-hydroxy-2-[5-[[3-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 440.57 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-hydroxy-2-[5-[[3-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156873479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).