2-(2-aminopropanoyloxy)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

C36H38Cl2F2N4O6 — CID 90016216

About 2-(2-aminopropanoyloxy)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-aminopropanoyloxy)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 90016216) has the molecular formula C36H38Cl2F2N4O6 and a molecular weight of 731.62 g/mol. Its IUPAC name is 2-(2-aminopropanoyloxy)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-aminopropanoyloxy)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: 90016216
• Molecular Formula: C36H38Cl2F2N4O6
• Molecular Weight: 731.62 g/mol
• Exact Mass: 730.21
• IUPAC Name: 2-(2-aminopropanoyloxy)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: COc1cc(C(=O)OCCOC(=O)C(C)N)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C36H38Cl2F2N4O6/c1-19(42)33(46)49-13-14-50-34(47)20-9-12-26(27(15-20)48-5)43-32(45)31-29(22-7-6-8-24(38)30(22)40)36(18-41,28(44-31)17-35(2,3)4)23-11-10-21(37)16-25(23)39/h6-12,15-16,19,28-29,31,44H,13-14,17,42H2,1-5H3,(H,43,45)/t19?,28-,29-,31+,36-/m0/s1
• InChIKey: VEKXEHGTCBYFMX-LBNXBBRPSA-N
• XLogP: 6.29
• TPSA: 152.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.62
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
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-aminopropanoyloxy)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-aminopropanoyloxy)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 90016216) is 2-(2-aminopropanoyloxy)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-aminopropanoyloxy)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-aminopropanoyloxy)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 COc1cc(C(=O)OCCOC(=O)C(C)N)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F.

What is the InChIKey of 2-(2-aminopropanoyloxy)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 VEKXEHGTCBYFMX-LBNXBBRPSA-N. The full InChI is InChI=1S/C36H38Cl2F2N4O6/c1-19(42)33(46)49-13-14-50-34(47)20-9-12-26(27(15-20)48-5)43-32(45)31-29(22-7-6-8-24(38)30(22)40)36(18-41,28(44-31)17-35(2,3)4)23-11-10-21(37)16-25(23)39/h6-12,15-16,19,28-29,31,44H,13-14,17,42H2,1-5H3,(H,43,45)/t19?,28-,29-,31+,36-/m0/s1.

What are the key properties of 2-(2-aminopropanoyloxy)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-aminopropanoyloxy)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 731.62 g/mol, XLogP of 6.29, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminopropanoyloxy)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 90016216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).