(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

C32H37FN2O6S2 — CID 87871425

About (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

(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 (PubChem CID 87871425) has the molecular formula C32H37FN2O6S2 and a molecular weight of 628.79 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 87871425
• Molecular Formula: C32H37FN2O6S2
• Molecular Weight: 628.79 g/mol
• Exact Mass: 628.21
• IUPAC Name: (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
• SMILES: COc1cc(C(=O)N2[C@@H](c3nccs3)[C@H](COC(=S)Oc3ccc(F)cc3)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C
• InChI: InChI=1S/C32H37FN2O6S2/c1-19(2)16-32(29(37)38)17-21(18-40-30(42)41-23-10-8-22(33)9-11-23)26(27-34-13-14-43-27)35(32)28(36)20-7-12-24(31(3,4)5)25(15-20)39-6/h7-15,19,21,26H,16-18H2,1-6H3,(H,37,38)/t21-,26+,32-/m0/s1
• InChIKey: AQAQCTYXHOGZFE-YCFXEKQBSA-N
• XLogP: 7.04
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.79
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cc(C(=O)N2[C@@H](c3nccs3)[C@H](COC(=S)Oc3ccc(F)cc3)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-[(4-fluorophenoxy)carbothioyloxymethyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?

The InChIKey is AQAQCTYXHOGZFE-YCFXEKQBSA-N. The full InChI is InChI=1S/C32H37FN2O6S2/c1-19(2)16-32(29(37)38)17-21(18-40-30(42)41-23-10-8-22(33)9-11-23)26(27-34-13-14-43-27)35(32)28(36)20-7-12-24(31(3,4)5)25(15-20)39-6/h7-15,19,21,26H,16-18H2,1-6H3,(H,37,38)/t21-,26+,32-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 628.79 g/mol, XLogP of 7.04, 9 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-[(4-fluorophenoxy)carbothioyloxymethyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87871425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).