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

C28H40N2O6S — CID 11756856

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

(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 11756856) has the molecular formula C28H40N2O6S and a molecular weight of 532.70 g/mol. Its IUPAC name is (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 11756856
• Molecular Formula: C28H40N2O6S
• Molecular Weight: 532.70 g/mol
• Exact Mass: 532.26
• IUPAC Name: (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid
• SMILES: COCc1cnc([C@H]2[C@@H](COC)C[C@@](CC(C)C)(C(=O)O)N2C(=O)c2ccc(C(C)(C)C)c(OC)c2)s1
• InChI: InChI=1S/C28H40N2O6S/c1-17(2)12-28(26(32)33)13-19(15-34-6)23(24-29-14-20(37-24)16-35-7)30(28)25(31)18-9-10-21(27(3,4)5)22(11-18)36-8/h9-11,14,17,19,23H,12-13,15-16H2,1-8H3,(H,32,33)/t19-,23-,28+/m1/s1
• InChIKey: JAHPRQHUQGGXDR-VZQQDINASA-N
• XLogP: 5.31
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.70
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid (CID 11756856) is (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid is COCc1cnc([C@H]2[C@@H](COC)C[C@@](CC(C)C)(C(=O)O)N2C(=O)c2ccc(C(C)(C)C)c(OC)c2)s1.

What is the InChIKey of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid?

The InChIKey is JAHPRQHUQGGXDR-VZQQDINASA-N. The full InChI is InChI=1S/C28H40N2O6S/c1-17(2)12-28(26(32)33)13-19(15-34-6)23(24-29-14-20(37-24)16-35-7)30(28)25(31)18-9-10-21(27(3,4)5)22(11-18)36-8/h9-11,14,17,19,23H,12-13,15-16H2,1-8H3,(H,32,33)/t19-,23-,28+/m1/s1.

What are the key properties of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid?

(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 532.70 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11756856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).