3-[4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxypropanoic acid

C34H33Cl2F2N3O6 — CID 123613941

About 3-[4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxypropanoic acid

3-[4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxypropanoic acid (PubChem CID 123613941) has the molecular formula C34H33Cl2F2N3O6 and a molecular weight of 688.56 g/mol. Its IUPAC name is 3-[4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxypropanoic acid
• PubChem CID: 123613941
• Molecular Formula: C34H33Cl2F2N3O6
• Molecular Weight: 688.56 g/mol
• Exact Mass: 687.17
• IUPAC Name: 3-[4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxypropanoic acid
• SMILES: COc1cc(C(=O)OCCC(=O)O)ccc1NC(=O)C1NC(CC(C)(C)C)C(C#N)(c2ccc(Cl)cc2F)C1c1cccc(Cl)c1F
• InChI: InChI=1S/C34H33Cl2F2N3O6/c1-33(2,3)16-26-34(17-39,21-10-9-19(35)15-23(21)37)28(20-6-5-7-22(36)29(20)38)30(41-26)31(44)40-24-11-8-18(14-25(24)46-4)32(45)47-13-12-27(42)43/h5-11,14-15,26,28,30,41H,12-13,16H2,1-4H3,(H,40,44)(H,42,43)
• InChIKey: INGPFZUGQDYUPH-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 137.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.56
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxypropanoic acid?

The IUPAC name of 3-[4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxypropanoic acid (CID 123613941) is 3-[4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxypropanoic acid.

What is the SMILES notation for 3-[4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxypropanoic acid?

The canonical SMILES for 3-[4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxypropanoic acid is COc1cc(C(=O)OCCC(=O)O)ccc1NC(=O)C1NC(CC(C)(C)C)C(C#N)(c2ccc(Cl)cc2F)C1c1cccc(Cl)c1F.

What is the InChIKey of 3-[4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxypropanoic acid?

The InChIKey is INGPFZUGQDYUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl2F2N3O6/c1-33(2,3)16-26-34(17-39,21-10-9-19(35)15-23(21)37)28(20-6-5-7-22(36)29(20)38)30(41-26)31(44)40-24-11-8-18(14-25(24)46-4)32(45)47-13-12-27(42)43/h5-11,14-15,26,28,30,41H,12-13,16H2,1-4H3,(H,40,44)(H,42,43).

What are the key properties of 3-[4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxypropanoic acid?

3-[4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxypropanoic acid has a molecular weight of 688.56 g/mol, XLogP of 6.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxypropanoic acid is sourced from PubChem (CID 123613941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).