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

C29H36N4O5S — CID 3007204

IUPAC(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2[C@@H](c3nccs3)[C@H](c3noc(C4CC4)n3)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C29H36N4O5S/c1-16(2)14-29(27(35)36)15-19(23-31-24(38-32-23)17-7-8-17)22(25-30-11-12-39-25)33(29)26(34)18-9-10-20(28(3,4)5)21(13-18)37-6/h9-13,16-17,19,22H,7-8,14-15H2,1-6H3,(H,35,36)/t19-,22-,29+/m1/s1
InChIKeyADWHLEYEMOWHHY-LBNNCAPOSA-N
MW552.70 g/mol
LogP5.95
Rot. Bonds8

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

(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 3007204) has the molecular formula C29H36N4O5S and a molecular weight of 552.70 g/mol. Its IUPAC name is (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID3007204
Molecular FormulaC29H36N4O5S
Molecular Weight552.70 g/mol
Exact Mass552.24
IUPAC Name(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2[C@@H](c3nccs3)[C@H](c3noc(C4CC4)n3)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C29H36N4O5S/c1-16(2)14-29(27(35)36)15-19(23-31-24(38-32-23)17-7-8-17)22(25-30-11-12-39-25)33(29)26(34)18-9-10-20(28(3,4)5)21(13-18)37-6/h9-13,16-17,19,22H,7-8,14-15H2,1-6H3,(H,35,36)/t19-,22-,29+/m1/s1
InChIKeyADWHLEYEMOWHHY-LBNNCAPOSA-N
XLogP5.95
TPSA118.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (CID 3007204) is (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is COc1cc(C(=O)N2[C@@H](c3nccs3)[C@H](c3noc(C4CC4)n3)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C.
What is the InChIKey of (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is ADWHLEYEMOWHHY-LBNNCAPOSA-N. The full InChI is InChI=1S/C29H36N4O5S/c1-16(2)14-29(27(35)36)15-19(23-31-24(38-32-23)17-7-8-17)22(25-30-11-12-39-25)33(29)26(34)18-9-10-20(28(3,4)5)21(13-18)37-6/h9-13,16-17,19,22H,7-8,14-15H2,1-6H3,(H,35,36)/t19-,22-,29+/m1/s1.
What are the key properties of (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 552.70 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3007204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).