phenyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate

C33H33Cl2F2N3O5 — CID 67296847

About phenyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate

phenyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate (PubChem CID 67296847) has the molecular formula C33H33Cl2F2N3O5 and a molecular weight of 660.55 g/mol. Its IUPAC name is phenyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: phenyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate
• PubChem CID: 67296847
• Molecular Formula: C33H33Cl2F2N3O5
• Molecular Weight: 660.55 g/mol
• Exact Mass: 659.18
• IUPAC Name: phenyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate
• SMILES: CC(C)(C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F)C(=O)Oc1ccccc1
• InChI: InChI=1S/C33H33Cl2F2N3O5/c1-32(2,31(44)45-21-7-4-3-5-8-21)16-26-33(18-38,23-12-11-19(34)15-25(23)36)27(22-9-6-10-24(35)28(22)37)29(40-26)30(43)39-14-13-20(42)17-41/h3-12,15,20,26-27,29,40-42H,13-14,16-17H2,1-2H3,(H,39,43)/t20-,26-,27-,29+,33-/m0/s1
• InChIKey: OUKIMAHDBPVPQN-DEYJGESASA-N
• XLogP: 5.04
• TPSA: 131.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.55
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate?

The IUPAC name of phenyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate (CID 67296847) is phenyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate.

What is the SMILES notation for phenyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate?

The canonical SMILES for phenyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate is CC(C)(C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F)C(=O)Oc1ccccc1.

What is the InChIKey of phenyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate?

The InChIKey is OUKIMAHDBPVPQN-DEYJGESASA-N. The full InChI is InChI=1S/C33H33Cl2F2N3O5/c1-32(2,31(44)45-21-7-4-3-5-8-21)16-26-33(18-38,23-12-11-19(34)15-25(23)36)27(22-9-6-10-24(35)28(22)37)29(40-26)30(43)39-14-13-20(42)17-41/h3-12,15,20,26-27,29,40-42H,13-14,16-17H2,1-2H3,(H,39,43)/t20-,26-,27-,29+,33-/m0/s1.

What are the key properties of phenyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate?

phenyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate has a molecular weight of 660.55 g/mol, XLogP of 5.04, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-5-[[(3S)-3,4-dihydroxybutyl]carbamoyl]pyrrolidin-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 67296847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).