2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

C38H43Cl2F2N3O7 — CID 72551120

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (PubChem CID 72551120) has the molecular formula C38H43Cl2F2N3O7 and a molecular weight of 762.68 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

Molecular Properties

• Compound Name: 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• PubChem CID: 72551120
• Molecular Formula: C38H43Cl2F2N3O7
• Molecular Weight: 762.68 g/mol
• Exact Mass: 761.24
• IUPAC Name: 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• SMILES: COCCOCCOCCOC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1
• InChI: InChI=1S/C38H43Cl2F2N3O7/c1-37(2,3)21-31-38(22-43,26-11-10-24(39)20-28(26)41)32(25-7-6-8-27(40)33(25)42)34(45-31)35(46)44-29-12-9-23(19-30(29)49-5)36(47)52-18-17-51-16-15-50-14-13-48-4/h6-12,19-20,31-32,34,45H,13-18,21H2,1-5H3,(H,44,46)/t31-,32-,34+,38-/m0/s1
• InChIKey: XZQLQYWDWOWICN-HYPAZGOZSA-N
• XLogP: 7.08
• TPSA: 128.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.68
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (CID 72551120) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is COCCOCCOCCOC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1.

What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The InChIKey is XZQLQYWDWOWICN-HYPAZGOZSA-N. The full InChI is InChI=1S/C38H43Cl2F2N3O7/c1-37(2,3)21-31-38(22-43,26-11-10-24(39)20-28(26)41)32(25-7-6-8-27(40)33(25)42)34(45-31)35(46)44-29-12-9-23(19-30(29)49-5)36(47)52-18-17-51-16-15-50-14-13-48-4/h6-12,19-20,31-32,34,45H,13-18,21H2,1-5H3,(H,44,46)/t31-,32-,34+,38-/m0/s1.

What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate has a molecular weight of 762.68 g/mol, XLogP of 7.08, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 72551120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).