(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propan-2-yl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide

C24H33N3O4 — CID 177281814

IUPAC(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propan-2-yl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccccc2)C(C)C)on1
InChIInChI=1S/C24H33N3O4/c1-14(2)19-12-21(31-26-19)22(15(3)4)24(30)27-13-18(28)11-20(27)23(29)25-16(5)17-9-7-6-8-10-17/h6-10,12,14-16,18,20,22,28H,11,13H2,1-5H3,(H,25,29)/t16-,18+,20-,22+/m0/s1
InChIKeyDZKFEEMFKUMAFM-PBNJOUANSA-N
MW427.55 g/mol
LogP3.38
Rot. Bonds7

About (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propan-2-yl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propan-2-yl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide (PubChem CID 177281814) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propan-2-yl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propan-2-yl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
PubChem CID177281814
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propan-2-yl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccccc2)C(C)C)on1
InChIInChI=1S/C24H33N3O4/c1-14(2)19-12-21(31-26-19)22(15(3)4)24(30)27-13-18(28)11-20(27)23(29)25-16(5)17-9-7-6-8-10-17/h6-10,12,14-16,18,20,22,28H,11,13H2,1-5H3,(H,25,29)/t16-,18+,20-,22+/m0/s1
InChIKeyDZKFEEMFKUMAFM-PBNJOUANSA-N
XLogP3.38
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 170385857
(2S,4R)-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 167239061
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 170386411
(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 158999580
(2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 163400986
(2S,4R)-1-[(2R)-2-(3-ethenyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170053393
(2S,4R)-1-[(2R)-2-[3-(1,3-dioxol-2-ylmethyl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 176897715
1-[2-(3-benzyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 142573222
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-piperidin-4-yloxy-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170048882
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propoxy-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 176650128
(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]ethyl]pyrrolidine-2-carboxamide
CID 170180978
[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy formate
CID 177069165

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propan-2-yl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propan-2-yl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide (CID 177281814) is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propan-2-yl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propan-2-yl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propan-2-yl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide is CC(C)c1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccccc2)C(C)C)on1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propan-2-yl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide?
The InChIKey is DZKFEEMFKUMAFM-PBNJOUANSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-14(2)19-12-21(31-26-19)22(15(3)4)24(30)27-13-18(28)11-20(27)23(29)25-16(5)17-9-7-6-8-10-17/h6-10,12,14-16,18,20,22,28H,11,13H2,1-5H3,(H,25,29)/t16-,18+,20-,22+/m0/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propan-2-yl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propan-2-yl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propan-2-yl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177281814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).