(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid

C28H35N3O4S2 — CID 10165827

About (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 10165827) has the molecular formula C28H35N3O4S2 and a molecular weight of 541.74 g/mol. Its IUPAC name is (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
• PubChem CID: 10165827
• Molecular Formula: C28H35N3O4S2
• Molecular Weight: 541.74 g/mol
• Exact Mass: 541.21
• IUPAC Name: (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
• SMILES: COc1cc(C(=O)N2[C@@H](c3cccs3)[C@@H](c3nc(C)ns3)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C
• InChI: InChI=1S/C28H35N3O4S2/c1-16(2)14-28(26(33)34)15-19(24-29-17(3)30-37-24)23(22-9-8-12-36-22)31(28)25(32)18-10-11-20(27(4,5)6)21(13-18)35-7/h8-13,16,19,23H,14-15H2,1-7H3,(H,33,34)/t19-,23+,28-/m0/s1
• InChIKey: YKOQGFZGRCMOOO-KPJDJKPDSA-N
• XLogP: 6.45
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.74
LogP ≤ 5	6.45
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)-2-(2-methylpropyl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid (CID 10165827) is (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid is COc1cc(C(=O)N2[C@@H](c3cccs3)[C@@H](c3nc(C)ns3)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C.

What is the InChIKey of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?

The InChIKey is YKOQGFZGRCMOOO-KPJDJKPDSA-N. The full InChI is InChI=1S/C28H35N3O4S2/c1-16(2)14-28(26(33)34)15-19(24-29-17(3)30-37-24)23(22-9-8-12-36-22)31(28)25(32)18-10-11-20(27(4,5)6)21(13-18)35-7/h8-13,16,19,23H,14-15H2,1-7H3,(H,33,34)/t19-,23+,28-/m0/s1.

What are the key properties of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?

(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 541.74 g/mol, XLogP of 6.45, 7 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)-2-(2-methylpropyl)-4-(3-methyl-1,2,4-thiadiazol-5-yl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10165827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).