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

C30H43N3O5 — CID 166812945

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

1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[3-cyano-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 166812945) has the molecular formula C30H43N3O5 and a molecular weight of 525.69 g/mol. Its IUPAC name is 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[3-cyano-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[3-cyano-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 166812945
• Molecular Formula: C30H43N3O5
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.32
• IUPAC Name: 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[3-cyano-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate
• SMILES: CC(CC1CCC(C)(C)C1(C)C)OC(=O)C1CCCN1C(=O)C(CC#N)NC(=O)C(O)Cc1ccccc1
• InChI: InChI=1S/C30H43N3O5/c1-20(18-22-13-15-29(2,3)30(22,4)5)38-28(37)24-12-9-17-33(24)27(36)23(14-16-31)32-26(35)25(34)19-21-10-7-6-8-11-21/h6-8,10-11,20,22-25,34H,9,12-15,17-19H2,1-5H3,(H,32,35)
• InChIKey: FXTBADJVNGMSCA-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 119.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	3.76
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-[3-cyano-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[3-cyano-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate (CID 166812945) is 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[3-cyano-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate.

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

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

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

The InChIKey is FXTBADJVNGMSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O5/c1-20(18-22-13-15-29(2,3)30(22,4)5)38-28(37)24-12-9-17-33(24)27(36)23(14-16-31)32-26(35)25(34)19-21-10-7-6-8-11-21/h6-8,10-11,20,22-25,34H,9,12-15,17-19H2,1-5H3,(H,32,35).

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

1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[3-cyano-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 525.69 g/mol, XLogP of 3.76, 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-[3-cyano-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 166812945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).