1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate

C32H44N2O5S — CID 131968814

About 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate

1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate (PubChem CID 131968814) has the molecular formula C32H44N2O5S and a molecular weight of 568.78 g/mol. Its IUPAC name is 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate
• PubChem CID: 131968814
• Molecular Formula: C32H44N2O5S
• Molecular Weight: 568.78 g/mol
• Exact Mass: 568.30
• IUPAC Name: 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate
• SMILES: CC(CC1CCC(C)(C)C1(C)C)OC(=O)C1CCCN1C(=O)C(NC(=O)C(O)Cc1ccccc1)c1cccs1
• InChI: InChI=1S/C32H44N2O5S/c1-21(19-23-15-16-31(2,3)32(23,4)5)39-30(38)24-13-9-17-34(24)29(37)27(26-14-10-18-40-26)33-28(36)25(35)20-22-11-7-6-8-12-22/h6-8,10-12,14,18,21,23-25,27,35H,9,13,15-17,19-20H2,1-5H3,(H,33,36)
• InChIKey: MQAHPLAVZHMVRO-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.78
LogP ≤ 5	5.28
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-[2-[(2-hydroxy-3-phenylpropanoyl)amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate?

The IUPAC name of 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate (CID 131968814) is 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate is CC(CC1CCC(C)(C)C1(C)C)OC(=O)C1CCCN1C(=O)C(NC(=O)C(O)Cc1ccccc1)c1cccs1.

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

The InChIKey is MQAHPLAVZHMVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O5S/c1-21(19-23-15-16-31(2,3)32(23,4)5)39-30(38)24-13-9-17-34(24)29(37)27(26-14-10-18-40-26)33-28(36)25(35)20-22-11-7-6-8-12-22/h6-8,10-12,14,18,21,23-25,27,35H,9,13,15-17,19-20H2,1-5H3,(H,33,36).

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

1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate has a molecular weight of 568.78 g/mol, XLogP of 5.28, 10 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-[2-[(2-hydroxy-3-phenylpropanoyl)amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 131968814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).