(2S)-1-[(2S,4R)-4-hydroxy-2-(5-thiophen-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one

C20H30N4O2S — CID 167366045

IUPAC(2S)-1-[(2S,4R)-4-hydroxy-2-(5-thiophen-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one
SMILESCC(C)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(-c2cccs2)[nH]1)C(C)(C)C
InChIInChI=1S/C20H30N4O2S/c1-12(2)22-17(20(3,4)5)19(26)24-11-13(25)9-15(24)18-21-10-14(23-18)16-7-6-8-27-16/h6-8,10,12-13,15,17,22,25H,9,11H2,1-5H3,(H,21,23)/t13-,15+,17-/m1/s1
InChIKeyMHFAEDWSSNNNJH-UKPHBRMFSA-N
MW390.55 g/mol
LogP3.19
Rot. Bonds5

About (2S)-1-[(2S,4R)-4-hydroxy-2-(5-thiophen-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one

(2S)-1-[(2S,4R)-4-hydroxy-2-(5-thiophen-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one (PubChem CID 167366045) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-hydroxy-2-(5-thiophen-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-4-hydroxy-2-(5-thiophen-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one
PubChem CID167366045
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name(2S)-1-[(2S,4R)-4-hydroxy-2-(5-thiophen-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one
SMILESCC(C)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(-c2cccs2)[nH]1)C(C)(C)C
InChIInChI=1S/C20H30N4O2S/c1-12(2)22-17(20(3,4)5)19(26)24-11-13(25)9-15(24)18-21-10-14(23-18)16-7-6-8-27-16/h6-8,10,12-13,15,17,22,25H,9,11H2,1-5H3,(H,21,23)/t13-,15+,17-/m1/s1
InChIKeyMHFAEDWSSNNNJH-UKPHBRMFSA-N
XLogP3.19
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S,4R)-4-hydroxy-2-(5-thiophen-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[3-methyl-1-oxo-1-[2-(5-thiophen-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate
CID 76533214
[(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
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
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(5-thiophen-2-ylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 57385835
2-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazole-5-carboxylic acid
CID 156873519
[(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
CID 67681946
CID 67681946
2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-[(2-chlorophenyl)methyl]-N-methyl-1H-imidazole-5-carboxamide
CID 156873362
2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-5-carboxamide
CID 156873392
methyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[6-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 129068141
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
2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-[(2-methoxyphenyl)methyl]-N-methyl-1H-imidazole-5-carboxamide
CID 156873355

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-hydroxy-2-(5-thiophen-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one?
The IUPAC name of (2S)-1-[(2S,4R)-4-hydroxy-2-(5-thiophen-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one (CID 167366045) is (2S)-1-[(2S,4R)-4-hydroxy-2-(5-thiophen-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one.
What is the SMILES notation for (2S)-1-[(2S,4R)-4-hydroxy-2-(5-thiophen-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one?
The canonical SMILES for (2S)-1-[(2S,4R)-4-hydroxy-2-(5-thiophen-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one is CC(C)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(-c2cccs2)[nH]1)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S,4R)-4-hydroxy-2-(5-thiophen-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one?
The InChIKey is MHFAEDWSSNNNJH-UKPHBRMFSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-12(2)22-17(20(3,4)5)19(26)24-11-13(25)9-15(24)18-21-10-14(23-18)16-7-6-8-27-16/h6-8,10,12-13,15,17,22,25H,9,11H2,1-5H3,(H,21,23)/t13-,15+,17-/m1/s1.
What are the key properties of (2S)-1-[(2S,4R)-4-hydroxy-2-(5-thiophen-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one?
(2S)-1-[(2S,4R)-4-hydroxy-2-(5-thiophen-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one has a molecular weight of 390.55 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-4-hydroxy-2-(5-thiophen-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one is sourced from PubChem (CID 167366045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).