1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[4-[(2-hydroxy-3-phenylpropanoyl)amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate

C32H48N2O5S — CID 166922007

About 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[4-[(2-hydroxy-3-phenylpropanoyl)amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate

1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[4-[(2-hydroxy-3-phenylpropanoyl)amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 166922007) has the molecular formula C32H48N2O5S and a molecular weight of 572.81 g/mol. Its IUPAC name is 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[4-[(2-hydroxy-3-phenylpropanoyl)amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[4-[(2-hydroxy-3-phenylpropanoyl)amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 166922007
• Molecular Formula: C32H48N2O5S
• Molecular Weight: 572.81 g/mol
• Exact Mass: 572.33
• IUPAC Name: 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[4-[(2-hydroxy-3-phenylpropanoyl)amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate
• SMILES: CC(CC1CCC(C)(C)C1(C)C)OC(=O)C1CCCN1C(=O)C1(NC(=O)C(O)Cc2ccccc2)CCSCC1
• InChI: InChI=1S/C32H48N2O5S/c1-22(20-24-13-14-30(2,3)31(24,4)5)39-28(37)25-12-9-17-34(25)29(38)32(15-18-40-19-16-32)33-27(36)26(35)21-23-10-7-6-8-11-23/h6-8,10-11,22,24-26,35H,9,12-21H2,1-5H3,(H,33,36)
• InChIKey: NWUPXGVONSTJFI-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.81
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[4-[(2-hydroxy-3-phenylpropanoyl)amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate?

The IUPAC name of 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[4-[(2-hydroxy-3-phenylpropanoyl)amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate (CID 166922007) is 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[4-[(2-hydroxy-3-phenylpropanoyl)amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[4-[(2-hydroxy-3-phenylpropanoyl)amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate?

The canonical SMILES for 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[4-[(2-hydroxy-3-phenylpropanoyl)amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate is CC(CC1CCC(C)(C)C1(C)C)OC(=O)C1CCCN1C(=O)C1(NC(=O)C(O)Cc2ccccc2)CCSCC1.

What is the InChIKey of 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[4-[(2-hydroxy-3-phenylpropanoyl)amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate?

The InChIKey is NWUPXGVONSTJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O5S/c1-22(20-24-13-14-30(2,3)31(24,4)5)39-28(37)25-12-9-17-34(25)29(38)32(15-18-40-19-16-32)33-27(36)26(35)21-23-10-7-6-8-11-23/h6-8,10-11,22,24-26,35H,9,12-21H2,1-5H3,(H,33,36).

What are the key properties of 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[4-[(2-hydroxy-3-phenylpropanoyl)amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate?

1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[4-[(2-hydroxy-3-phenylpropanoyl)amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 572.81 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[4-[(2-hydroxy-3-phenylpropanoyl)amino]thiane-4-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 166922007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).