(2R)-1-[(2S,4R)-2-[(5S)-5-(4-bromophenyl)-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

C22H27BrN4O4 — CID 142572705

IUPAC(2R)-1-[(2S,4R)-2-[(5S)-5-(4-bromophenyl)-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
SMILESCc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2=N[C@](C)(c3ccc(Br)cc3)ON2)C(C)C)on1
InChIInChI=1S/C22H27BrN4O4/c1-12(2)19(18-9-13(3)25-30-18)21(29)27-11-16(28)10-17(27)20-24-22(4,31-26-20)14-5-7-15(23)8-6-14/h5-9,12,16-17,19,28H,10-11H2,1-4H3,(H,24,26)/t16-,17+,19-,22+/m1/s1
InChIKeyWEBARINGELPABF-MNDCFMPDSA-N
MW491.39 g/mol
LogP3.25
Rot. Bonds5

About (2R)-1-[(2S,4R)-2-[(5S)-5-(4-bromophenyl)-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

(2R)-1-[(2S,4R)-2-[(5S)-5-(4-bromophenyl)-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (PubChem CID 142572705) has the molecular formula C22H27BrN4O4 and a molecular weight of 491.39 g/mol. Its IUPAC name is (2R)-1-[(2S,4R)-2-[(5S)-5-(4-bromophenyl)-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S,4R)-2-[(5S)-5-(4-bromophenyl)-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
PubChem CID142572705
Molecular FormulaC22H27BrN4O4
Molecular Weight491.39 g/mol
Exact Mass490.12
IUPAC Name(2R)-1-[(2S,4R)-2-[(5S)-5-(4-bromophenyl)-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
SMILESCc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2=N[C@](C)(c3ccc(Br)cc3)ON2)C(C)C)on1
InChIInChI=1S/C22H27BrN4O4/c1-12(2)19(18-9-13(3)25-30-18)21(29)27-11-16(28)10-17(27)20-24-22(4,31-26-20)14-5-7-15(23)8-6-14/h5-9,12,16-17,19,28H,10-11H2,1-4H3,(H,24,26)/t16-,17+,19-,22+/m1/s1
InChIKeyWEBARINGELPABF-MNDCFMPDSA-N
XLogP3.25
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[(2S,4R)-2-[(5S)-5-(4-bromophenyl)-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-N-[(1S)-1-(4-bromophenyl)-3-(methylamino)-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 155533526
US11242344, Example 114.2
CID 142572422
US11242344, Example 114.1
CID 142572894
US11242344, Example 113.3
CID 142572784
2-[(4-Bromophenyl)methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]-3-hydroxypropanamide
CID 44299548
US11242344, Example 133.1
CID 142572680
US11242344, Example 133.3
CID 160552760
US11242344, Example 108.3
CID 163407787
US11242344, Example 108.4
CID 163407788
US11242344, Example 113.4
CID 142572634
US11242344, Example 128.3
CID 142572768
US11242344, Example 130.3
CID 158970513

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,4R)-2-[(5S)-5-(4-bromophenyl)-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The IUPAC name of (2R)-1-[(2S,4R)-2-[(5S)-5-(4-bromophenyl)-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (CID 142572705) is (2R)-1-[(2S,4R)-2-[(5S)-5-(4-bromophenyl)-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.
What is the SMILES notation for (2R)-1-[(2S,4R)-2-[(5S)-5-(4-bromophenyl)-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The canonical SMILES for (2R)-1-[(2S,4R)-2-[(5S)-5-(4-bromophenyl)-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2=N[C@](C)(c3ccc(Br)cc3)ON2)C(C)C)on1.
What is the InChIKey of (2R)-1-[(2S,4R)-2-[(5S)-5-(4-bromophenyl)-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The InChIKey is WEBARINGELPABF-MNDCFMPDSA-N. The full InChI is InChI=1S/C22H27BrN4O4/c1-12(2)19(18-9-13(3)25-30-18)21(29)27-11-16(28)10-17(27)20-24-22(4,31-26-20)14-5-7-15(23)8-6-14/h5-9,12,16-17,19,28H,10-11H2,1-4H3,(H,24,26)/t16-,17+,19-,22+/m1/s1.
What are the key properties of (2R)-1-[(2S,4R)-2-[(5S)-5-(4-bromophenyl)-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
(2R)-1-[(2S,4R)-2-[(5S)-5-(4-bromophenyl)-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one has a molecular weight of 491.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,4R)-2-[(5S)-5-(4-bromophenyl)-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is sourced from PubChem (CID 142572705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).