4-[(1S)-1,3-diphenyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propan-2-yl]oxy-4-oxobutanoic acid

C33H35F3N2O7S — CID 67223993

About 4-[(1S)-1,3-diphenyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propan-2-yl]oxy-4-oxobutanoic acid

4-[(1S)-1,3-diphenyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 67223993) has the molecular formula C33H35F3N2O7S and a molecular weight of 660.71 g/mol. Its IUPAC name is 4-[(1S)-1,3-diphenyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1,3-diphenyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propan-2-yl]oxy-4-oxobutanoic acid
• PubChem CID: 67223993
• Molecular Formula: C33H35F3N2O7S
• Molecular Weight: 660.71 g/mol
• Exact Mass: 660.21
• IUPAC Name: 4-[(1S)-1,3-diphenyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propan-2-yl]oxy-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)OC(Cc1ccccc1)[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
• InChI: InChI=1S/C33H35F3N2O7S/c34-33(35,36)25-13-17-27(18-14-25)46(43,44)38-26-15-11-24(12-16-26)32(42)37-31(23-9-5-2-6-10-23)28(21-22-7-3-1-4-8-22)45-30(41)20-19-29(39)40/h1-10,13-14,17-18,24,26,28,31,38H,11-12,15-16,19-21H2,(H,37,42)(H,39,40)/t24?,26?,28?,31-/m0/s1
• InChIKey: UGSFNUYAVLBRAI-LJDYJYKDSA-N
• XLogP: 5.42
• TPSA: 138.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.71
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1,3-diphenyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propan-2-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[(1S)-1,3-diphenyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propan-2-yl]oxy-4-oxobutanoic acid (CID 67223993) is 4-[(1S)-1,3-diphenyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propan-2-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[(1S)-1,3-diphenyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propan-2-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[(1S)-1,3-diphenyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propan-2-yl]oxy-4-oxobutanoic acid is O=C(O)CCC(=O)OC(Cc1ccccc1)[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1.

What is the InChIKey of 4-[(1S)-1,3-diphenyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propan-2-yl]oxy-4-oxobutanoic acid?

The InChIKey is UGSFNUYAVLBRAI-LJDYJYKDSA-N. The full InChI is InChI=1S/C33H35F3N2O7S/c34-33(35,36)25-13-17-27(18-14-25)46(43,44)38-26-15-11-24(12-16-26)32(42)37-31(23-9-5-2-6-10-23)28(21-22-7-3-1-4-8-22)45-30(41)20-19-29(39)40/h1-10,13-14,17-18,24,26,28,31,38H,11-12,15-16,19-21H2,(H,37,42)(H,39,40)/t24?,26?,28?,31-/m0/s1.

What are the key properties of 4-[(1S)-1,3-diphenyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propan-2-yl]oxy-4-oxobutanoic acid?

4-[(1S)-1,3-diphenyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 660.71 g/mol, XLogP of 5.42, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1,3-diphenyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]propan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 67223993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).