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

C28H36N4O5S — CID 3007192

IUPAC(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-4-(5-methyl-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@](C)(c3noc(C)n3)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C28H36N4O5S/c1-16(2)14-28(25(34)35)15-27(7,24-30-17(3)37-31-24)21(22-29-11-12-38-22)32(28)23(33)18-9-10-19(26(4,5)6)20(13-18)36-8/h9-13,16,21H,14-15H2,1-8H3,(H,34,35)/t21-,27+,28-/m0/s1
InChIKeyKWYCKMCYJDXUDA-TXQOIQMMSA-N
MW540.69 g/mol
LogP5.56
Rot. Bonds7

About (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-4-(5-methyl-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-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 3007192) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-4-(5-methyl-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-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID3007192
Molecular FormulaC28H36N4O5S
Molecular Weight540.69 g/mol
Exact Mass540.24
IUPAC Name(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-4-(5-methyl-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@](C)(c3noc(C)n3)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C28H36N4O5S/c1-16(2)14-28(25(34)35)15-27(7,24-30-17(3)37-31-24)21(22-29-11-12-38-22)32(28)23(33)18-9-10-19(26(4,5)6)20(13-18)36-8/h9-13,16,21H,14-15H2,1-8H3,(H,34,35)/t21-,27+,28-/m0/s1
InChIKeyKWYCKMCYJDXUDA-TXQOIQMMSA-N
XLogP5.56
TPSA118.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-4-(5-methyl-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-methyl-4-(5-methyl-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-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (CID 3007192) is (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-4-(5-methyl-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-methyl-4-(5-methyl-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-methyl-4-(5-methyl-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@](C)(c3noc(C)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-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is KWYCKMCYJDXUDA-TXQOIQMMSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-16(2)14-28(25(34)35)15-27(7,24-30-17(3)37-31-24)21(22-29-11-12-38-22)32(28)23(33)18-9-10-19(26(4,5)6)20(13-18)36-8/h9-13,16,21H,14-15H2,1-8H3,(H,34,35)/t21-,27+,28-/m0/s1.
What are the key properties of (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-4-(5-methyl-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-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 540.69 g/mol, XLogP of 5.56, 7 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-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3007192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).