(2R)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

C27H33N5O4S — CID 177375262

IUPAC(2R)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
SMILESCc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2(C)N=C(c3ccc(-c4scnc4C)cc3)NO2)C(C)(C)C)on1
InChIInChI=1S/C27H33N5O4S/c1-15-11-20(35-30-15)22(26(3,4)5)25(34)32-13-19(33)12-21(32)27(6)29-24(31-36-27)18-9-7-17(8-10-18)23-16(2)28-14-37-23/h7-11,14,19,21-22,33H,12-13H2,1-6H3,(H,29,31)/t19-,21+,22-,27?/m1/s1
InChIKeyLUBCKIRZHKYOOW-UIFSOBQWSA-N
MW523.66 g/mol
LogP4.20
Rot. Bonds5

About (2R)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one

(2R)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (PubChem CID 177375262) has the molecular formula C27H33N5O4S and a molecular weight of 523.66 g/mol. Its IUPAC name is (2R)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
PubChem CID177375262
Molecular FormulaC27H33N5O4S
Molecular Weight523.66 g/mol
Exact Mass523.23
IUPAC Name(2R)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
SMILESCc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C2(C)N=C(c3ccc(-c4scnc4C)cc3)NO2)C(C)(C)C)on1
InChIInChI=1S/C27H33N5O4S/c1-15-11-20(35-30-15)22(26(3,4)5)25(34)32-13-19(33)12-21(32)27(6)29-24(31-36-27)18-9-7-17(8-10-18)23-16(2)28-14-37-23/h7-11,14,19,21-22,33H,12-13H2,1-6H3,(H,29,31)/t19-,21+,22-,27?/m1/s1
InChIKeyLUBCKIRZHKYOOW-UIFSOBQWSA-N
XLogP4.20
TPSA113.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one with MolForge

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Related Compounds

US10730870, Example 145
CID 122529123
(2S,4R)-4-hydroxy-N-[(1S)-3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 155521301
(2S,4R)-4-hydroxy-1-(2-(3-methylisoxazol-5-yl)acetyl)-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CID 71608571
US10730870, Example 143
CID 122528921
US10730870, Example 207
CID 122528970
US10730870, Example 141
CID 122528974
US10730870, Example 205
CID 122529213
US11242344, Example 129.3
CID 142572686
US11242344, Example 104.4
CID 163407777
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide
CID 142573002
(2~{R})-3-methyl-1-[(2~{S},4~{R})-2-[(5~{R})-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-4~{H}-1,2,4-oxadiazol-3-yl]-4-oxidanyl-pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 146857447
N-[(2R,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxypyrrolidin-2-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)benzamide
CID 177375261

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The IUPAC name of (2R)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one (CID 177375262) is (2R)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one.
What is the SMILES notation for (2R)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The canonical SMILES for (2R)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethyl-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(C)N=C(c3ccc(-c4scnc4C)cc3)NO2)C(C)(C)C)on1.
What is the InChIKey of (2R)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
The InChIKey is LUBCKIRZHKYOOW-UIFSOBQWSA-N. The full InChI is InChI=1S/C27H33N5O4S/c1-15-11-20(35-30-15)22(26(3,4)5)25(34)32-13-19(33)12-21(32)27(6)29-24(31-36-27)18-9-7-17(8-10-18)23-16(2)28-14-37-23/h7-11,14,19,21-22,33H,12-13H2,1-6H3,(H,29,31)/t19-,21+,22-,27?/m1/s1.
What are the key properties of (2R)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one?
(2R)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one has a molecular weight of 523.66 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,4R)-4-hydroxy-2-[5-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2H-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one is sourced from PubChem (CID 177375262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).