(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[2-(2-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid

C31H24Cl2F3N3O6S — CID 69424692

About (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[2-(2-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid

(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[2-(2-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid (PubChem CID 69424692) has the molecular formula C31H24Cl2F3N3O6S and a molecular weight of 694.52 g/mol. Its IUPAC name is (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[2-(2-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[2-(2-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
• PubChem CID: 69424692
• Molecular Formula: C31H24Cl2F3N3O6S
• Molecular Weight: 694.52 g/mol
• Exact Mass: 693.07
• IUPAC Name: (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[2-(2-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
• SMILES: Cc1ccccc1S(=O)(=O)c1ccc(C(F)(F)F)cc1NC(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
• InChI: InChI=1S/C31H24Cl2F3N3O6S/c1-17-5-2-3-8-25(17)46(44,45)26-14-11-19(31(34,35)36)16-23(26)38-30(43)39-24(29(41)42)15-18-9-12-20(13-10-18)37-28(40)27-21(32)6-4-7-22(27)33/h2-14,16,24H,15H2,1H3,(H,37,40)(H,41,42)(H2,38,39,43)/t24-/m0/s1
• InChIKey: SLWBAEJUKDHCNQ-DEOSSOPVSA-N
• XLogP: 7.22
• TPSA: 141.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.52
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[2-(2-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid?

The IUPAC name of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[2-(2-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid (CID 69424692) is (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[2-(2-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[2-(2-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[2-(2-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid is Cc1ccccc1S(=O)(=O)c1ccc(C(F)(F)F)cc1NC(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O.

What is the InChIKey of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[2-(2-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid?

The InChIKey is SLWBAEJUKDHCNQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H24Cl2F3N3O6S/c1-17-5-2-3-8-25(17)46(44,45)26-14-11-19(31(34,35)36)16-23(26)38-30(43)39-24(29(41)42)15-18-9-12-20(13-10-18)37-28(40)27-21(32)6-4-7-22(27)33/h2-14,16,24H,15H2,1H3,(H,37,40)(H,41,42)(H2,38,39,43)/t24-/m0/s1.

What are the key properties of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[2-(2-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid?

(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[2-(2-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid has a molecular weight of 694.52 g/mol, XLogP of 7.22, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[2-(2-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 69424692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).