3-[4-(4-cyanophenoxy)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid

C28H25Cl2N3O6S — CID 20793853

About 3-[4-(4-cyanophenoxy)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid

3-[4-(4-cyanophenoxy)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 20793853) has the molecular formula C28H25Cl2N3O6S and a molecular weight of 602.50 g/mol. Its IUPAC name is 3-[4-(4-cyanophenoxy)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(4-cyanophenoxy)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid
• PubChem CID: 20793853
• Molecular Formula: C28H25Cl2N3O6S
• Molecular Weight: 602.50 g/mol
• Exact Mass: 601.08
• IUPAC Name: 3-[4-(4-cyanophenoxy)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid
• SMILES: C[C@@]1(C(=O)NC(Cc2ccc(Oc3ccc(C#N)cc3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C28H25Cl2N3O6S/c1-28(11-2-12-33(28)40(37,38)24-15-20(29)14-21(30)16-24)27(36)32-25(26(34)35)13-18-3-7-22(8-4-18)39-23-9-5-19(17-31)6-10-23/h3-10,14-16,25H,2,11-13H2,1H3,(H,32,36)(H,34,35)/t25?,28-/m0/s1
• InChIKey: VRFFBIBCXOUKEM-NMXAJACMSA-N
• XLogP: 5.01
• TPSA: 136.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.50
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanophenoxy)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[4-(4-cyanophenoxy)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 20793853) is 3-[4-(4-cyanophenoxy)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[4-(4-cyanophenoxy)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[4-(4-cyanophenoxy)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid is C[C@@]1(C(=O)NC(Cc2ccc(Oc3ccc(C#N)cc3)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of 3-[4-(4-cyanophenoxy)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid?

The InChIKey is VRFFBIBCXOUKEM-NMXAJACMSA-N. The full InChI is InChI=1S/C28H25Cl2N3O6S/c1-28(11-2-12-33(28)40(37,38)24-15-20(29)14-21(30)16-24)27(36)32-25(26(34)35)13-18-3-7-22(8-4-18)39-23-9-5-19(17-31)6-10-23/h3-10,14-16,25H,2,11-13H2,1H3,(H,32,36)(H,34,35)/t25?,28-/m0/s1.

What are the key properties of 3-[4-(4-cyanophenoxy)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid?

3-[4-(4-cyanophenoxy)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 602.50 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-cyanophenoxy)phenyl]-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 20793853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).