[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate

C28H32Cl2FN3O5 — CID 67296789

About [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate

[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (PubChem CID 67296789) has the molecular formula C28H32Cl2FN3O5 and a molecular weight of 580.48 g/mol. Its IUPAC name is [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
• PubChem CID: 67296789
• Molecular Formula: C28H32Cl2FN3O5
• Molecular Weight: 580.48 g/mol
• Exact Mass: 579.17
• IUPAC Name: [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
• SMILES: COc1ccc(Cl)cc1[C@H]1[C@H](C(=O)OC[C@@H](O)CC(N)=O)N[C@@H](CC(C)(C)C)[C@]1(C#N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C28H32Cl2FN3O5/c1-27(2,3)12-22-28(14-32,19-7-5-16(30)10-20(19)31)24(18-9-15(29)6-8-21(18)38-4)25(34-22)26(37)39-13-17(35)11-23(33)36/h5-10,17,22,24-25,34-35H,11-13H2,1-4H3,(H2,33,36)/t17-,22-,24-,25+,28-/m0/s1
• InChIKey: XRHXTCYVVPJOCB-OCQUTJLHSA-N
• XLogP: 4.24
• TPSA: 134.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.48
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?

The IUPAC name of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (CID 67296789) is [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?

The canonical SMILES for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is COc1ccc(Cl)cc1[C@H]1[C@H](C(=O)OC[C@@H](O)CC(N)=O)N[C@@H](CC(C)(C)C)[C@]1(C#N)c1ccc(Cl)cc1F.

What is the InChIKey of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?

The InChIKey is XRHXTCYVVPJOCB-OCQUTJLHSA-N. The full InChI is InChI=1S/C28H32Cl2FN3O5/c1-27(2,3)12-22-28(14-32,19-7-5-16(30)10-20(19)31)24(18-9-15(29)6-8-21(18)38-4)25(34-22)26(37)39-13-17(35)11-23(33)36/h5-10,17,22,24-25,34-35H,11-13H2,1-4H3,(H2,33,36)/t17-,22-,24-,25+,28-/m0/s1.

What are the key properties of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?

[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 580.48 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 67296789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).