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

C18H21N3O4S — CID 170335178

IUPAC(2S,4R)-4-hydroxy-2-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESCc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)O
InChIInChI=1S/C18H21N3O4S/c1-10-5-12(16-11(2)20-9-26-16)3-4-13(10)7-19-17(23)15-6-14(22)8-21(15)18(24)25/h3-5,9,14-15,22H,6-8H2,1-2H3,(H,19,23)(H,24,25)/t14-,15+/m1/s1
InChIKeyGCDDQPWYTZRBFL-CABCVRRESA-N
MW375.45 g/mol
LogP2.16
Rot. Bonds4

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

(2S,4R)-4-hydroxy-2-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 170335178) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-2-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-2-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID170335178
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name(2S,4R)-4-hydroxy-2-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESCc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)O
InChIInChI=1S/C18H21N3O4S/c1-10-5-12(16-11(2)20-9-26-16)3-4-13(10)7-19-17(23)15-6-14(22)8-21(15)18(24)25/h3-5,9,14-15,22H,6-8H2,1-2H3,(H,19,23)(H,24,25)/t14-,15+/m1/s1
InChIKeyGCDDQPWYTZRBFL-CABCVRRESA-N
XLogP2.16
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-pyrazol-1-ylbutanoyl]pyrrolidine-2-carboxamide
CID 166904805
(2S,4R)-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(4-phenylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 166004704
1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 156836834
(2R,4R)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-sulfanylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170347792
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146522628
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 176767544
(2R,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methyl-3-tritylsulfanylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170347804
1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3-iodohexanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 156837020
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propylphenyl]methyl]pyrrolidine-2-carboxamide
CID 170365829
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-ylphenyl]methyl]pyrrolidine-2-carboxamide
CID 164535714
(2S,4R)-N-[[2-acetamido-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-tert-butyl-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 167686167
tert-butyl N-[1-[4-hydroxy-2-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 155890791

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-2-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-2-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid (CID 170335178) is (2S,4R)-4-hydroxy-2-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-2-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-2-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid is Cc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-hydroxy-2-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is GCDDQPWYTZRBFL-CABCVRRESA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-10-5-12(16-11(2)20-9-26-16)3-4-13(10)7-19-17(23)15-6-14(22)8-21(15)18(24)25/h3-5,9,14-15,22H,6-8H2,1-2H3,(H,19,23)(H,24,25)/t14-,15+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-2-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-hydroxy-2-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 375.45 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-2-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170335178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).