[(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidin-2-yl] hydrogen carbonate

C29H34N4O4 — CID 69354867

About [(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidin-2-yl] hydrogen carbonate

[(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidin-2-yl] hydrogen carbonate (PubChem CID 69354867) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is [(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidin-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidin-2-yl] hydrogen carbonate
• PubChem CID: 69354867
• Molecular Formula: C29H34N4O4
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.26
• IUPAC Name: [(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidin-2-yl] hydrogen carbonate
• SMILES: CC(C)C[C@]1(OC(=O)O)C[C@H](c2cnccn2)[C@H](c2cccnc2)N1C(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C29H34N4O4/c1-19(2)15-29(37-27(35)36)16-23(24-18-31-13-14-32-24)25(21-7-6-12-30-17-21)33(29)26(34)20-8-10-22(11-9-20)28(3,4)5/h6-14,17-19,23,25H,15-16H2,1-5H3,(H,35,36)/t23-,25+,29+/m1/s1
• InChIKey: CHYUZEHFAAHIEP-APJNYFBKSA-N
• XLogP: 5.98
• TPSA: 105.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidin-2-yl] hydrogen carbonate?

The IUPAC name of [(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidin-2-yl] hydrogen carbonate (CID 69354867) is [(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidin-2-yl] hydrogen carbonate.

What is the SMILES notation for [(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidin-2-yl] hydrogen carbonate?

The canonical SMILES for [(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidin-2-yl] hydrogen carbonate is CC(C)C[C@]1(OC(=O)O)C[C@H](c2cnccn2)[C@H](c2cccnc2)N1C(=O)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of [(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidin-2-yl] hydrogen carbonate?

The InChIKey is CHYUZEHFAAHIEP-APJNYFBKSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-19(2)15-29(37-27(35)36)16-23(24-18-31-13-14-32-24)25(21-7-6-12-30-17-21)33(29)26(34)20-8-10-22(11-9-20)28(3,4)5/h6-14,17-19,23,25H,15-16H2,1-5H3,(H,35,36)/t23-,25+,29+/m1/s1.

What are the key properties of [(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidin-2-yl] hydrogen carbonate?

[(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidin-2-yl] hydrogen carbonate has a molecular weight of 502.62 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-pyridin-3-ylpyrrolidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 69354867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).