(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(1-hydroxyethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

C26H36N2O5S — CID 10458227

IUPAC(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(1-hydroxyethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](C(C)O)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C26H36N2O5S/c1-15(2)13-26(24(31)32)14-18(16(3)29)21(22-27-10-11-34-22)28(26)23(30)17-8-9-19(25(4,5)6)20(12-17)33-7/h8-12,15-16,18,21,29H,13-14H2,1-7H3,(H,31,32)/t16?,18-,21-,26+/m1/s1
InChIKeyCNJOQLFWCMXPPG-CJGSWQLQSA-N
MW488.65 g/mol
LogP4.90
Rot. Bonds7

About (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(1-hydroxyethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(1-hydroxyethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 10458227) has the molecular formula C26H36N2O5S and a molecular weight of 488.65 g/mol. Its IUPAC name is (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(1-hydroxyethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(1-hydroxyethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID10458227
Molecular FormulaC26H36N2O5S
Molecular Weight488.65 g/mol
Exact Mass488.23
IUPAC Name(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(1-hydroxyethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](C(C)O)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C26H36N2O5S/c1-15(2)13-26(24(31)32)14-18(16(3)29)21(22-27-10-11-34-22)28(26)23(30)17-8-9-19(25(4,5)6)20(12-17)33-7/h8-12,15-16,18,21,29H,13-14H2,1-7H3,(H,31,32)/t16?,18-,21-,26+/m1/s1
InChIKeyCNJOQLFWCMXPPG-CJGSWQLQSA-N
XLogP4.90
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(2-hydroxypropan-2-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 69143150
(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 10457625
(2S,4S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 155539975
tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
CID 142887142
(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-[(4-fluorophenoxy)carbothioyloxymethyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 87871425
tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-ethyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;methanol
CID 142887160
2-methylpropyl 1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
CID 91044410
tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
CID 58755231
[(2S,4R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate
CID 69145249
(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 10289446
(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylic acid
CID 69144917
(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 10323191

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(1-hydroxyethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(1-hydroxyethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (CID 10458227) is (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(1-hydroxyethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(1-hydroxyethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(1-hydroxyethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is COc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](C(C)O)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C.
What is the InChIKey of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(1-hydroxyethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is CNJOQLFWCMXPPG-CJGSWQLQSA-N. The full InChI is InChI=1S/C26H36N2O5S/c1-15(2)13-26(24(31)32)14-18(16(3)29)21(22-27-10-11-34-22)28(26)23(30)17-8-9-19(25(4,5)6)20(12-17)33-7/h8-12,15-16,18,21,29H,13-14H2,1-7H3,(H,31,32)/t16?,18-,21-,26+/m1/s1.
What are the key properties of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(1-hydroxyethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(1-hydroxyethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 488.65 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(1-hydroxyethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10458227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).