[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5,5-diethylpyrrolidine-2-carboxylate

C26H29Cl2N3O4 — CID 67296998

About [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5,5-diethylpyrrolidine-2-carboxylate

[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5,5-diethylpyrrolidine-2-carboxylate (PubChem CID 67296998) has the molecular formula C26H29Cl2N3O4 and a molecular weight of 518.44 g/mol. Its IUPAC name is [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5,5-diethylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5,5-diethylpyrrolidine-2-carboxylate
• PubChem CID: 67296998
• Molecular Formula: C26H29Cl2N3O4
• Molecular Weight: 518.44 g/mol
• Exact Mass: 517.15
• IUPAC Name: [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5,5-diethylpyrrolidine-2-carboxylate
• SMILES: CCC1(CC)N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H29Cl2N3O4/c1-3-25(4-2)26(15-29,17-8-10-18(27)11-9-17)22(16-6-5-7-19(28)12-16)23(31-25)24(34)35-14-20(32)13-21(30)33/h5-12,20,22-23,31-32H,3-4,13-14H2,1-2H3,(H2,30,33)/t20-,22-,23+,26+/m0/s1
• InChIKey: KTBMFHCSVVPUTM-LDXFMPRXSA-N
• XLogP: 3.85
• TPSA: 125.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5,5-diethylpyrrolidine-2-carboxylate?

The IUPAC name of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5,5-diethylpyrrolidine-2-carboxylate (CID 67296998) is [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5,5-diethylpyrrolidine-2-carboxylate.

What is the SMILES notation for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5,5-diethylpyrrolidine-2-carboxylate?

The canonical SMILES for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5,5-diethylpyrrolidine-2-carboxylate is CCC1(CC)N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1.

What is the InChIKey of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5,5-diethylpyrrolidine-2-carboxylate?

The InChIKey is KTBMFHCSVVPUTM-LDXFMPRXSA-N. The full InChI is InChI=1S/C26H29Cl2N3O4/c1-3-25(4-2)26(15-29,17-8-10-18(27)11-9-17)22(16-6-5-7-19(28)12-16)23(31-25)24(34)35-14-20(32)13-21(30)33/h5-12,20,22-23,31-32H,3-4,13-14H2,1-2H3,(H2,30,33)/t20-,22-,23+,26+/m0/s1.

What are the key properties of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5,5-diethylpyrrolidine-2-carboxylate?

[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5,5-diethylpyrrolidine-2-carboxylate has a molecular weight of 518.44 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5,5-diethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 67296998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).