[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylate

C28H29Cl2F2N3O5 — CID 67297052

About [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylate

[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylate (PubChem CID 67297052) 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] (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylate
• PubChem CID: 67297052
• Molecular Formula: C28H29Cl2F2N3O5
• Molecular Weight: 596.46 g/mol
• Exact Mass: 595.15
• IUPAC Name: [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylate
• SMILES: N#C[C@@]1(c2ccc(Cl)cc2F)[C@@H](C(CO)C2CCC2)N[C@H](C(=O)OC[C@@H](O)CC(N)=O)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C28H29Cl2F2N3O5/c29-15-7-8-19(21(31)9-15)28(13-33)23(17-5-2-6-20(30)24(17)32)25(27(39)40-12-16(37)10-22(34)38)35-26(28)18(11-36)14-3-1-4-14/h2,5-9,14,16,18,23,25-26,35-37H,1,3-4,10-12H2,(H2,34,38)/t16-,18?,23+,25-,26+,28-/m0/s1
• InChIKey: VEIMSZLBFVWHOD-AKPQVMJMSA-N
• XLogP: 3.35
• TPSA: 145.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.46
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylate?

The IUPAC name of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylate (CID 67297052) is [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylate?

The canonical SMILES for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylate is N#C[C@@]1(c2ccc(Cl)cc2F)[C@@H](C(CO)C2CCC2)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] (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylate?

The InChIKey is VEIMSZLBFVWHOD-AKPQVMJMSA-N. The full InChI is InChI=1S/C28H29Cl2F2N3O5/c29-15-7-8-19(21(31)9-15)28(13-33)23(17-5-2-6-20(30)24(17)32)25(27(39)40-12-16(37)10-22(34)38)35-26(28)18(11-36)14-3-1-4-14/h2,5-9,14,16,18,23,25-26,35-37H,1,3-4,10-12H2,(H2,34,38)/t16-,18?,23+,25-,26+,28-/m0/s1.

What are the key properties of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylate?

[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylate has a molecular weight of 596.46 g/mol, XLogP of 3.35, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 67297052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).