(2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide

C28H35Cl2N3O3 — CID 129059424

About (2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide

(2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide (PubChem CID 129059424) has the molecular formula C28H35Cl2N3O3 and a molecular weight of 532.51 g/mol. Its IUPAC name is (2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide
• PubChem CID: 129059424
• Molecular Formula: C28H35Cl2N3O3
• Molecular Weight: 532.51 g/mol
• Exact Mass: 531.21
• IUPAC Name: (2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide
• SMILES: COc1cc(Cl)ccc1[C@@]1(C#N)[C@H](CC(C)(C)C)N[C@H](C(=O)NCCCCO)[C@@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C28H35Cl2N3O3/c1-27(2,3)16-23-28(17-31,21-11-10-20(30)15-22(21)36-4)24(18-8-7-9-19(29)14-18)25(33-23)26(35)32-12-5-6-13-34/h7-11,14-15,23-25,33-34H,5-6,12-13,16H2,1-4H3,(H,32,35)/t23-,24-,25-,28-/m0/s1
• InChIKey: YUPIXMZTLHJUGG-MGDCHWCSSA-N
• XLogP: 5.21
• TPSA: 94.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.51
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide (CID 129059424) is (2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide is COc1cc(Cl)ccc1[C@@]1(C#N)[C@H](CC(C)(C)C)N[C@H](C(=O)NCCCCO)[C@@H]1c1cccc(Cl)c1.

What is the InChIKey of (2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide?

The InChIKey is YUPIXMZTLHJUGG-MGDCHWCSSA-N. The full InChI is InChI=1S/C28H35Cl2N3O3/c1-27(2,3)16-23-28(17-31,21-11-10-20(30)15-22(21)36-4)24(18-8-7-9-19(29)14-18)25(33-23)26(35)32-12-5-6-13-34/h7-11,14-15,23-25,33-34H,5-6,12-13,16H2,1-4H3,(H,32,35)/t23-,24-,25-,28-/m0/s1.

What are the key properties of (2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide?

(2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide has a molecular weight of 532.51 g/mol, XLogP of 5.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 129059424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).