[(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate

C28H34N4O5S — CID 69355746

About [(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate

[(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate (PubChem CID 69355746) has the molecular formula C28H34N4O5S and a molecular weight of 538.67 g/mol. Its IUPAC name is [(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate
• PubChem CID: 69355746
• Molecular Formula: C28H34N4O5S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.22
• IUPAC Name: [(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate
• SMILES: COc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](c3cnccn3)C[C@]2(CC(C)C)OC(=O)O)ccc1C(C)(C)C
• InChI: InChI=1S/C28H34N4O5S/c1-17(2)14-28(37-26(34)35)15-19(21-16-29-9-10-30-21)23(24-31-11-12-38-24)32(28)25(33)18-7-8-20(27(3,4)5)22(13-18)36-6/h7-13,16-17,19,23H,14-15H2,1-6H3,(H,34,35)/t19-,23-,28+/m1/s1
• InChIKey: JIHCYGROMZEQCT-VZQQDINASA-N
• XLogP: 6.05
• TPSA: 114.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate?

The IUPAC name of [(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate (CID 69355746) is [(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate.

What is the SMILES notation for [(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate?

The canonical SMILES for [(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate is COc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](c3cnccn3)C[C@]2(CC(C)C)OC(=O)O)ccc1C(C)(C)C.

What is the InChIKey of [(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate?

The InChIKey is JIHCYGROMZEQCT-VZQQDINASA-N. The full InChI is InChI=1S/C28H34N4O5S/c1-17(2)14-28(37-26(34)35)15-19(21-16-29-9-10-30-21)23(24-31-11-12-38-24)32(28)25(33)18-7-8-20(27(3,4)5)22(13-18)36-6/h7-13,16-17,19,23H,14-15H2,1-6H3,(H,34,35)/t19-,23-,28+/m1/s1.

What are the key properties of [(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate?

[(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate has a molecular weight of 538.67 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 69355746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).