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

C27H33N3O4S — CID 163528798

IUPAC(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]propyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1ccno1)C(C)C)c1ccc(-c2sccc2C)cc1
InChIInChI=1S/C27H33N3O4S/c1-5-21(18-6-8-19(9-7-18)25-17(4)11-13-35-25)29-26(32)22-14-20(31)15-30(22)27(33)24(16(2)3)23-10-12-28-34-23/h6-13,16,20-22,24,31H,5,14-15H2,1-4H3,(H,29,32)/t20-,21+,22+,24-/m1/s1
InChIKeyNXQZHMPVDOABME-HOUBMWHVSA-N
MW495.65 g/mol
LogP4.68
Rot. Bonds8

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

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]propyl]pyrrolidine-2-carboxamide (PubChem CID 163528798) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]propyl]pyrrolidine-2-carboxamide
PubChem CID163528798
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]propyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1ccno1)C(C)C)c1ccc(-c2sccc2C)cc1
InChIInChI=1S/C27H33N3O4S/c1-5-21(18-6-8-19(9-7-18)25-17(4)11-13-35-25)29-26(32)22-14-20(31)15-30(22)27(33)24(16(2)3)23-10-12-28-34-23/h6-13,16,20-22,24,31H,5,14-15H2,1-4H3,(H,29,32)/t20-,21+,22+,24-/m1/s1
InChIKeyNXQZHMPVDOABME-HOUBMWHVSA-N
XLogP4.68
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]propyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

ethane;4-hydroxy-1-[3-methyl-2-(1,2-oxazol-5-yl)butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 156885473
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[6-(4-methyl-1,3-thiazol-5-yl)-3-pyridinyl]ethyl]pyrrolidine-2-carboxamide
CID 168901483
(2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide
CID 155400974
methyl (3R)-3-[[(2R,4S)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate
CID 156836749
(2R,3R,4S)-3-fluoro-4-hydroxy-N-[[2-methyl-4-(3-methylthiophen-2-yl)phenyl]methyl]-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 163700209
(2S,4R)-1-[2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 139530904
(4R)-4-hydroxy-N-[(1R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 166501300
(2R,4S)-N-[(1R)-2,2-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 168727053
(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 164875436
(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)-1-[(2R)-2-(6-bromohexanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 135390085
(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide
CID 166904835

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]propyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]propyl]pyrrolidine-2-carboxamide (CID 163528798) is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]propyl]pyrrolidine-2-carboxamide is CC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1ccno1)C(C)C)c1ccc(-c2sccc2C)cc1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]propyl]pyrrolidine-2-carboxamide?
The InChIKey is NXQZHMPVDOABME-HOUBMWHVSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-5-21(18-6-8-19(9-7-18)25-17(4)11-13-35-25)29-26(32)22-14-20(31)15-30(22)27(33)24(16(2)3)23-10-12-28-34-23/h6-13,16,20-22,24,31H,5,14-15H2,1-4H3,(H,29,32)/t20-,21+,22+,24-/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]propyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]propyl]pyrrolidine-2-carboxamide has a molecular weight of 495.65 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163528798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).