(2S,4S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-propan-2-yl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid

C28H39N3O4 — CID 10277581

About (2S,4S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-propan-2-yl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid

(2S,4S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-propan-2-yl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 10277581) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is (2S,4S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-propan-2-yl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-propan-2-yl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid
• PubChem CID: 10277581
• Molecular Formula: C28H39N3O4
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.29
• IUPAC Name: (2S,4S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-propan-2-yl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid
• SMILES: COc1cc(C(=O)N2[C@@H](C(C)C)[C@@H](c3cnccn3)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C
• InChI: InChI=1S/C28H39N3O4/c1-17(2)14-28(26(33)34)15-20(22-16-29-11-12-30-22)24(18(3)4)31(28)25(32)19-9-10-21(27(5,6)7)23(13-19)35-8/h9-13,16-18,20,24H,14-15H2,1-8H3,(H,33,34)/t20-,24+,28+/m1/s1
• InChIKey: QMJBTQJLHQUYEH-COVQPCOOSA-N
• XLogP: 5.31
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-propan-2-yl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-propan-2-yl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid (CID 10277581) is (2S,4S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-propan-2-yl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,4S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-propan-2-yl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid is COc1cc(C(=O)N2[C@@H](C(C)C)[C@@H](c3cnccn3)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C.

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

The InChIKey is QMJBTQJLHQUYEH-COVQPCOOSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-17(2)14-28(26(33)34)15-20(22-16-29-11-12-30-22)24(18(3)4)31(28)25(32)19-9-10-21(27(5,6)7)23(13-19)35-8/h9-13,16-18,20,24H,14-15H2,1-8H3,(H,33,34)/t20-,24+,28+/m1/s1.

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

(2S,4S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-propan-2-yl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 481.64 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-5-propan-2-yl-4-pyrazin-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10277581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).