(2S,4R)-4-hydroxy-2-[[3-methoxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylic acid

C20H23N3O6S — CID 170156283

IUPAC(2S,4R)-4-hydroxy-2-[[3-methoxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)CC(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)O)c1ccc(-c2scnc2C)cc1
InChIInChI=1S/C20H23N3O6S/c1-11-18(30-10-21-11)13-5-3-12(4-6-13)15(8-17(25)29-2)22-19(26)16-7-14(24)9-23(16)20(27)28/h3-6,10,14-16,24H,7-9H2,1-2H3,(H,22,26)(H,27,28)/t14-,15?,16+/m1/s1
InChIKeyXSEBPQMXSWZIKZ-TUOGLVOQSA-N
MW433.49 g/mol
LogP1.95
Rot. Bonds6

About (2S,4R)-4-hydroxy-2-[[3-methoxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylic acid

(2S,4R)-4-hydroxy-2-[[3-methoxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 170156283) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-2-[[3-methoxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-2-[[3-methoxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID170156283
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name(2S,4R)-4-hydroxy-2-[[3-methoxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)CC(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)O)c1ccc(-c2scnc2C)cc1
InChIInChI=1S/C20H23N3O6S/c1-11-18(30-10-21-11)13-5-3-12(4-6-13)15(8-17(25)29-2)22-19(26)16-7-14(24)9-23(16)20(27)28/h3-6,10,14-16,24H,7-9H2,1-2H3,(H,22,26)(H,27,28)/t14-,15?,16+/m1/s1
InChIKeyXSEBPQMXSWZIKZ-TUOGLVOQSA-N
XLogP1.95
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
(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
benzyl (3R)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate
CID 178080586
methyl (3S)-3-[[(2S,4R)-1-[(2R)-4-(3-cyclopropylprop-2-ynoxy)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate
CID 176573063
(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
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 146548469
(2S,4S)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155188741
(3S)-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid
CID 170156064
(2S,4S)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
CID 162006900
[2-[[1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carbonyl]amino]-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl] 2-amino-3-methylbutanoate;ethane
CID 145262163
methyl 2-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetate
CID 162482420
tert-butyl N-[(1S)-1-cyclobutyl-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 177181714

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-2-[[3-methoxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-2-[[3-methoxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 170156283) is (2S,4R)-4-hydroxy-2-[[3-methoxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-2-[[3-methoxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-2-[[3-methoxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylic acid is COC(=O)CC(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)O)c1ccc(-c2scnc2C)cc1.
What is the InChIKey of (2S,4R)-4-hydroxy-2-[[3-methoxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is XSEBPQMXSWZIKZ-TUOGLVOQSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-11-18(30-10-21-11)13-5-3-12(4-6-13)15(8-17(25)29-2)22-19(26)16-7-14(24)9-23(16)20(27)28/h3-6,10,14-16,24H,7-9H2,1-2H3,(H,22,26)(H,27,28)/t14-,15?,16+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-2-[[3-methoxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-hydroxy-2-[[3-methoxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 433.49 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-2-[[3-methoxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170156283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).