2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]benzoic acid

C27H24Cl2N2O7S — CID 20687428

About 2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]benzoic acid

2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]benzoic acid (PubChem CID 20687428) has the molecular formula C27H24Cl2N2O7S and a molecular weight of 591.47 g/mol. Its IUPAC name is 2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]benzoic acid
• PubChem CID: 20687428
• Molecular Formula: C27H24Cl2N2O7S
• Molecular Weight: 591.47 g/mol
• Exact Mass: 590.07
• IUPAC Name: 2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]benzoic acid
• SMILES: O=C(O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
• InChI: InChI=1S/C27H24Cl2N2O7S/c28-18-13-19(29)15-20(14-18)39(37,38)31-11-3-6-24(31)25(32)30-23(27(35)36)12-16-7-9-17(10-8-16)21-4-1-2-5-22(21)26(33)34/h1-2,4-5,7-10,13-15,23-24H,3,6,11-12H2,(H,30,32)(H,33,34)(H,35,36)/t23-,24-/m0/s1
• InChIKey: ZLSOUAKIYFWGAA-ZEQRLZLVSA-N
• XLogP: 4.32
• TPSA: 141.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.47
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]benzoic acid (CID 20687428) is 2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1.

What is the InChIKey of 2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]benzoic acid?

The InChIKey is ZLSOUAKIYFWGAA-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H24Cl2N2O7S/c28-18-13-19(29)15-20(14-18)39(37,38)31-11-3-6-24(31)25(32)30-23(27(35)36)12-16-7-9-17(10-8-16)21-4-1-2-5-22(21)26(33)34/h1-2,4-5,7-10,13-15,23-24H,3,6,11-12H2,(H,30,32)(H,33,34)(H,35,36)/t23-,24-/m0/s1.

What are the key properties of 2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]benzoic acid?

2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]benzoic acid has a molecular weight of 591.47 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 20687428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).