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

C28H29Cl2F2N3O5 — CID 67297099

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

[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate (PubChem CID 67297099) has the molecular formula C28H29Cl2F2N3O5 and a molecular weight of 596.46 g/mol. Its IUPAC name is [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate
• PubChem CID: 67297099
• Molecular Formula: C28H29Cl2F2N3O5
• Molecular Weight: 596.46 g/mol
• Exact Mass: 595.15
• IUPAC Name: [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate
• SMILES: N#C[C@]1(c2ccc(Cl)cc2F)[C@H](CC2CCOCC2)N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C28H29Cl2F2N3O5/c29-16-4-5-19(21(31)11-16)28(14-33)22(10-15-6-8-39-9-7-15)35-26(27(38)40-13-17(36)12-23(34)37)24(28)18-2-1-3-20(30)25(18)32/h1-5,11,15,17,22,24,26,35-36H,6-10,12-13H2,(H2,34,37)/t17-,22-,24-,26+,28-/m0/s1
• InChIKey: UHZGGDXHUZZMQT-GQIKNOADSA-N
• XLogP: 3.75
• TPSA: 134.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.46
LogP ≤ 5	3.75
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)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate?

The IUPAC name of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate (CID 67297099) is [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate.

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

The canonical SMILES for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate is N#C[C@]1(c2ccc(Cl)cc2F)[C@H](CC2CCOCC2)N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@@H]1c1cccc(Cl)c1F.

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

The InChIKey is UHZGGDXHUZZMQT-GQIKNOADSA-N. The full InChI is InChI=1S/C28H29Cl2F2N3O5/c29-16-4-5-19(21(31)11-16)28(14-33)22(10-15-6-8-39-9-7-15)35-26(27(38)40-13-17(36)12-23(34)37)24(28)18-2-1-3-20(30)25(18)32/h1-5,11,15,17,22,24,26,35-36H,6-10,12-13H2,(H2,34,37)/t17-,22-,24-,26+,28-/m0/s1.

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

[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate has a molecular weight of 596.46 g/mol, XLogP of 3.75, 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)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 67297099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).