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

C28H36N4O5S — CID 3007203

IUPAC(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCCc1nc([C@@H]2C[C@@](CC(C)C)(C(=O)O)N(C(=O)c3ccc(C(C)(C)C)c(OC)c3)[C@H]2c2nccs2)no1
InChIInChI=1S/C28H36N4O5S/c1-8-21-30-23(31-37-21)18-15-28(26(34)35,14-16(2)3)32(22(18)24-29-11-12-38-24)25(33)17-9-10-19(27(4,5)6)20(13-17)36-7/h9-13,16,18,22H,8,14-15H2,1-7H3,(H,34,35)/t18-,22-,28+/m1/s1
InChIKeyPQACTMKVHRLHBU-RENKFEOJSA-N
MW540.69 g/mol
LogP5.64
Rot. Bonds8

About (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-ethyl-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-ethyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 3007203) 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-(5-ethyl-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-ethyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID3007203
Molecular FormulaC28H36N4O5S
Molecular Weight540.69 g/mol
Exact Mass540.24
IUPAC Name(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCCc1nc([C@@H]2C[C@@](CC(C)C)(C(=O)O)N(C(=O)c3ccc(C(C)(C)C)c(OC)c3)[C@H]2c2nccs2)no1
InChIInChI=1S/C28H36N4O5S/c1-8-21-30-23(31-37-21)18-15-28(26(34)35,14-16(2)3)32(22(18)24-29-11-12-38-24)25(33)17-9-10-19(27(4,5)6)20(13-17)36-7/h9-13,16,18,22H,8,14-15H2,1-7H3,(H,34,35)/t18-,22-,28+/m1/s1
InChIKeyPQACTMKVHRLHBU-RENKFEOJSA-N
XLogP5.64
TPSA118.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-ethyl-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-ethyl-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-ethyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (CID 3007203) is (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-ethyl-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-ethyl-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-ethyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is CCc1nc([C@@H]2C[C@@](CC(C)C)(C(=O)O)N(C(=O)c3ccc(C(C)(C)C)c(OC)c3)[C@H]2c2nccs2)no1.
What is the InChIKey of (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is PQACTMKVHRLHBU-RENKFEOJSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-8-21-30-23(31-37-21)18-15-28(26(34)35,14-16(2)3)32(22(18)24-29-11-12-38-24)25(33)17-9-10-19(27(4,5)6)20(13-17)36-7/h9-13,16,18,22H,8,14-15H2,1-7H3,(H,34,35)/t18-,22-,28+/m1/s1.
What are the key properties of (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-ethyl-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-ethyl-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 5.64, 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-ethyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3007203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).