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

C27H38N2O5S — CID 10051794

IUPAC(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCCOC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1nccs1
InChIInChI=1S/C27H38N2O5S/c1-8-34-16-19-15-27(25(31)32,14-17(2)3)29(22(19)23-28-11-12-35-23)24(30)18-9-10-20(26(4,5)6)21(13-18)33-7/h9-13,17,19,22H,8,14-16H2,1-7H3,(H,31,32)/t19-,22-,27+/m1/s1
InChIKeyBSBUQUPCVMXAIX-ZHCYEPILSA-N
MW502.68 g/mol
LogP5.56
Rot. Bonds9

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

(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 10051794) has the molecular formula C27H38N2O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-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-(ethoxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID10051794
Molecular FormulaC27H38N2O5S
Molecular Weight502.68 g/mol
Exact Mass502.25
IUPAC Name(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCCOC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1nccs1
InChIInChI=1S/C27H38N2O5S/c1-8-34-16-19-15-27(25(31)32,14-17(2)3)29(22(19)23-28-11-12-35-23)24(30)18-9-10-20(26(4,5)6)21(13-18)33-7/h9-13,17,19,22H,8,14-16H2,1-7H3,(H,31,32)/t19-,22-,27+/m1/s1
InChIKeyBSBUQUPCVMXAIX-ZHCYEPILSA-N
XLogP5.56
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-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-(ethoxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (CID 10051794) is (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-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-(ethoxymethyl)-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-(ethoxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is CCOC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1nccs1.
What is the InChIKey of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is BSBUQUPCVMXAIX-ZHCYEPILSA-N. The full InChI is InChI=1S/C27H38N2O5S/c1-8-34-16-19-15-27(25(31)32,14-17(2)3)29(22(19)23-28-11-12-35-23)24(30)18-9-10-20(26(4,5)6)21(13-18)33-7/h9-13,17,19,22H,8,14-16H2,1-7H3,(H,31,32)/t19-,22-,27+/m1/s1.
What are the key properties of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(ethoxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 502.68 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 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-(ethoxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10051794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).