1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[3-[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carboxylate

C30H44N2O6S — CID 130440884

About 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[3-[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carboxylate

1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[3-[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 130440884) has the molecular formula C30H44N2O6S and a molecular weight of 560.76 g/mol. Its IUPAC name is 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[3-[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[3-[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 130440884
• Molecular Formula: C30H44N2O6S
• Molecular Weight: 560.76 g/mol
• Exact Mass: 560.29
• IUPAC Name: 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[3-[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carboxylate
• SMILES: CC(CC1CCC(C)(C)C1(C)C)OC(=O)C1CCCN1C(=O)C1CSCN1C(=O)C(O)Cc1ccc(O)cc1
• InChI: InChI=1S/C30H44N2O6S/c1-19(15-21-12-13-29(2,3)30(21,4)5)38-28(37)23-7-6-14-31(23)26(35)24-17-39-18-32(24)27(36)25(34)16-20-8-10-22(33)11-9-20/h8-11,19,21,23-25,33-34H,6-7,12-18H2,1-5H3
• InChIKey: XYBLFJLZIKYVEX-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.76
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[3-[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carboxylate (CID 130440884) is 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[3-[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[3-[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carboxylate is CC(CC1CCC(C)(C)C1(C)C)OC(=O)C1CCCN1C(=O)C1CSCN1C(=O)C(O)Cc1ccc(O)cc1.

What is the InChIKey of 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[3-[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carboxylate?

The InChIKey is XYBLFJLZIKYVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O6S/c1-19(15-21-12-13-29(2,3)30(21,4)5)38-28(37)23-7-6-14-31(23)26(35)24-17-39-18-32(24)27(36)25(34)16-20-8-10-22(33)11-9-20/h8-11,19,21,23-25,33-34H,6-7,12-18H2,1-5H3.

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

1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[3-[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 560.76 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[3-[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130440884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).