2-[(2R)-2-aminopropanoyl]oxyethyl 4-[[(1R,2S,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)cyclopentanecarbonyl]amino]-3-methoxybenzoate

C37H39Cl2F2N3O6 — CID 146949276

About 2-[(2R)-2-aminopropanoyl]oxyethyl 4-[[(1R,2S,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)cyclopentanecarbonyl]amino]-3-methoxybenzoate

2-[(2R)-2-aminopropanoyl]oxyethyl 4-[[(1R,2S,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)cyclopentanecarbonyl]amino]-3-methoxybenzoate (PubChem CID 146949276) has the molecular formula C37H39Cl2F2N3O6 and a molecular weight of 730.64 g/mol. Its IUPAC name is 2-[(2R)-2-aminopropanoyl]oxyethyl 4-[[(1R,2S,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)cyclopentanecarbonyl]amino]-3-methoxybenzoate.

Molecular Properties

• Compound Name: 2-[(2R)-2-aminopropanoyl]oxyethyl 4-[[(1R,2S,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)cyclopentanecarbonyl]amino]-3-methoxybenzoate
• PubChem CID: 146949276
• Molecular Formula: C37H39Cl2F2N3O6
• Molecular Weight: 730.64 g/mol
• Exact Mass: 729.22
• IUPAC Name: 2-[(2R)-2-aminopropanoyl]oxyethyl 4-[[(1R,2S,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)cyclopentanecarbonyl]amino]-3-methoxybenzoate
• SMILES: COc1cc(C(=O)OCCOC(=O)[C@@H](C)N)ccc1NC(=O)[C@@H]1C[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C37H39Cl2F2N3O6/c1-20(43)34(46)49-13-14-50-35(47)21-9-12-29(30(15-21)48-5)44-33(45)25-16-22(18-36(2,3)4)37(19-42,26-11-10-23(38)17-28(26)40)31(25)24-7-6-8-27(39)32(24)41/h6-12,15,17,20,22,25,31H,13-14,16,18,43H2,1-5H3,(H,44,45)/t20-,22+,25-,31+,37-/m1/s1
• InChIKey: AIKITBHSOILFGT-OHEIMUIGSA-N
• XLogP: 7.58
• TPSA: 140.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.64
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-aminopropanoyl]oxyethyl 4-[[(1R,2S,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)cyclopentanecarbonyl]amino]-3-methoxybenzoate?

The IUPAC name of 2-[(2R)-2-aminopropanoyl]oxyethyl 4-[[(1R,2S,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)cyclopentanecarbonyl]amino]-3-methoxybenzoate (CID 146949276) is 2-[(2R)-2-aminopropanoyl]oxyethyl 4-[[(1R,2S,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)cyclopentanecarbonyl]amino]-3-methoxybenzoate.

What is the SMILES notation for 2-[(2R)-2-aminopropanoyl]oxyethyl 4-[[(1R,2S,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)cyclopentanecarbonyl]amino]-3-methoxybenzoate?

The canonical SMILES for 2-[(2R)-2-aminopropanoyl]oxyethyl 4-[[(1R,2S,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)cyclopentanecarbonyl]amino]-3-methoxybenzoate is COc1cc(C(=O)OCCOC(=O)[C@@H](C)N)ccc1NC(=O)[C@@H]1C[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F.

What is the InChIKey of 2-[(2R)-2-aminopropanoyl]oxyethyl 4-[[(1R,2S,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)cyclopentanecarbonyl]amino]-3-methoxybenzoate?

The InChIKey is AIKITBHSOILFGT-OHEIMUIGSA-N. The full InChI is InChI=1S/C37H39Cl2F2N3O6/c1-20(43)34(46)49-13-14-50-35(47)21-9-12-29(30(15-21)48-5)44-33(45)25-16-22(18-36(2,3)4)37(19-42,26-11-10-23(38)17-28(26)40)31(25)24-7-6-8-27(39)32(24)41/h6-12,15,17,20,22,25,31H,13-14,16,18,43H2,1-5H3,(H,44,45)/t20-,22+,25-,31+,37-/m1/s1.

What are the key properties of 2-[(2R)-2-aminopropanoyl]oxyethyl 4-[[(1R,2S,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)cyclopentanecarbonyl]amino]-3-methoxybenzoate?

2-[(2R)-2-aminopropanoyl]oxyethyl 4-[[(1R,2S,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)cyclopentanecarbonyl]amino]-3-methoxybenzoate has a molecular weight of 730.64 g/mol, XLogP of 7.58, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-aminopropanoyl]oxyethyl 4-[[(1R,2S,3R,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)cyclopentanecarbonyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 146949276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).