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

C27H32N4O4S — CID 69355084

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

[(2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrimidin-4-yl-5-(1,3-thiazol-5-yl)pyrrolidin-2-yl] hydrogen carbonate (PubChem CID 69355084) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is [(2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrimidin-4-yl-5-(1,3-thiazol-5-yl)pyrrolidin-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrimidin-4-yl-5-(1,3-thiazol-5-yl)pyrrolidin-2-yl] hydrogen carbonate
• PubChem CID: 69355084
• Molecular Formula: C27H32N4O4S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.21
• IUPAC Name: [(2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrimidin-4-yl-5-(1,3-thiazol-5-yl)pyrrolidin-2-yl] hydrogen carbonate
• SMILES: CC(C)C[C@]1(OC(=O)O)C[C@@H](c2ccncn2)[C@H](c2cncs2)N1C(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C27H32N4O4S/c1-17(2)12-27(35-25(33)34)13-20(21-10-11-28-15-30-21)23(22-14-29-16-36-22)31(27)24(32)18-6-8-19(9-7-18)26(3,4)5/h6-11,14-17,20,23H,12-13H2,1-5H3,(H,33,34)/t20-,23+,27-/m0/s1
• InChIKey: XKFAWSBEMAHEHB-OSADXMDESA-N
• XLogP: 6.04
• TPSA: 105.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrimidin-4-yl-5-(1,3-thiazol-5-yl)pyrrolidin-2-yl] hydrogen carbonate (CID 69355084) is [(2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrimidin-4-yl-5-(1,3-thiazol-5-yl)pyrrolidin-2-yl] hydrogen carbonate.

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

The canonical SMILES for [(2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrimidin-4-yl-5-(1,3-thiazol-5-yl)pyrrolidin-2-yl] hydrogen carbonate is CC(C)C[C@]1(OC(=O)O)C[C@@H](c2ccncn2)[C@H](c2cncs2)N1C(=O)c1ccc(C(C)(C)C)cc1.

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

The InChIKey is XKFAWSBEMAHEHB-OSADXMDESA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-17(2)12-27(35-25(33)34)13-20(21-10-11-28-15-30-21)23(22-14-29-16-36-22)31(27)24(32)18-6-8-19(9-7-18)26(3,4)5/h6-11,14-17,20,23H,12-13H2,1-5H3,(H,33,34)/t20-,23+,27-/m0/s1.

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

[(2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrimidin-4-yl-5-(1,3-thiazol-5-yl)pyrrolidin-2-yl] hydrogen carbonate has a molecular weight of 508.64 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrimidin-4-yl-5-(1,3-thiazol-5-yl)pyrrolidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 69355084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).