4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid

C26H30F2N2O6 — CID 69425184

About 4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid

4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid (PubChem CID 69425184) has the molecular formula C26H30F2N2O6 and a molecular weight of 504.53 g/mol. Its IUPAC name is 4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid
• PubChem CID: 69425184
• Molecular Formula: C26H30F2N2O6
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.21
• IUPAC Name: 4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid
• SMILES: Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CC(F)(F)C(C)(C)C2C(=O)O)c1
• InChI: InChI=1S/C26H30F2N2O6/c1-14-10-17(15(2)19(31)11-14)22(33)29-18(12-16-8-6-5-7-9-16)20(32)23(34)30-13-26(27,28)25(3,4)21(30)24(35)36/h5-11,18,20-21,31-32H,12-13H2,1-4H3,(H,29,33)(H,35,36)/t18-,20-,21?/m0/s1
• InChIKey: XIOAIZQZVWGUAD-WZENJKSDSA-N
• XLogP: 2.67
• TPSA: 127.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid?

The IUPAC name of 4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid (CID 69425184) is 4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for 4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid?

The canonical SMILES for 4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid is Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CC(F)(F)C(C)(C)C2C(=O)O)c1.

What is the InChIKey of 4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid?

The InChIKey is XIOAIZQZVWGUAD-WZENJKSDSA-N. The full InChI is InChI=1S/C26H30F2N2O6/c1-14-10-17(15(2)19(31)11-14)22(33)29-18(12-16-8-6-5-7-9-16)20(32)23(34)30-13-26(27,28)25(3,4)21(30)24(35)36/h5-11,18,20-21,31-32H,12-13H2,1-4H3,(H,29,33)(H,35,36)/t18-,20-,21?/m0/s1.

What are the key properties of 4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid?

4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid has a molecular weight of 504.53 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69425184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).