3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid

C144H146F8N10O24S2 — CID 158628426

About 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid

3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid (PubChem CID 158628426) has the molecular formula C144H146F8N10O24S2 and a molecular weight of 2616.92 g/mol. Its IUPAC name is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid
• PubChem CID: 158628426
• Molecular Formula: C144H146F8N10O24S2
• Molecular Weight: 2616.92 g/mol
• Exact Mass: 2614.98
• IUPAC Name: 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid
• SMILES: CCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c1.CCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1.O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2ccc3c(c2)C(F)(F)OC(F)(F)O3)c2ccc(C3=CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2ccc3c(c2)C(F)(F)OC(F)(F)O3)c2ccc(C3CCCCC3)cc2)cc1
• InChI: InChI=1S/C39H43N3O6S.C39H41N3O6S.C33H32F4N2O6.C33H30F4N2O6/c2*1-2-42(34-13-7-4-8-14-34)49(47,48)35-15-9-12-33(27-35)41-39(46)36(31-22-20-30(21-23-31)29-10-5-3-6-11-29)26-28-16-18-32(19-17-28)38(45)40-25-24-37(43)44;2*34-32(35)27-19-25(14-15-28(27)44-33(36,37)45-32)39-31(43)26(23-12-10-22(11-13-23)21-4-2-1-3-5-21)18-20-6-8-24(9-7-20)30(42)38-17-16-29(40)41/h4,7-9,12-23,27,29,36H,2-3,5-6,10-11,24-26H2,1H3,(H,40,45)(H,41,46)(H,43,44);4,7-10,12-23,27,36H,2-3,5-6,11,24-26H2,1H3,(H,40,45)(H,41,46)(H,43,44);6-15,19,21,26H,1-5,16-18H2,(H,38,42)(H,39,43)(H,40,41);4,6-15,19,26H,1-3,5,16-18H2,(H,38,42)(H,39,43)(H,40,41)
• InChIKey: HYWREZUERJHIRH-UHFFFAOYSA-N
• XLogP: 27.88
• TPSA: 493.68 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 48
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2616.92
LogP ≤ 5	27.88
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid (CID 158628426) is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid is CCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c1.CCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1.O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2ccc3c(c2)C(F)(F)OC(F)(F)O3)c2ccc(C3=CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2ccc3c(c2)C(F)(F)OC(F)(F)O3)c2ccc(C3CCCCC3)cc2)cc1.

What is the InChIKey of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid?

The InChIKey is HYWREZUERJHIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O6S.C39H41N3O6S.C33H32F4N2O6.C33H30F4N2O6/c2*1-2-42(34-13-7-4-8-14-34)49(47,48)35-15-9-12-33(27-35)41-39(46)36(31-22-20-30(21-23-31)29-10-5-3-6-11-29)26-28-16-18-32(19-17-28)38(45)40-25-24-37(43)44;2*34-32(35)27-19-25(14-15-28(27)44-33(36,37)45-32)39-31(43)26(23-12-10-22(11-13-23)21-4-2-1-3-5-21)18-20-6-8-24(9-7-20)30(42)38-17-16-29(40)41/h4,7-9,12-23,27,29,36H,2-3,5-6,10-11,24-26H2,1H3,(H,40,45)(H,41,46)(H,43,44);4,7-10,12-23,27,36H,2-3,5-6,11,24-26H2,1H3,(H,40,45)(H,41,46)(H,43,44);6-15,19,21,26H,1-5,16-18H2,(H,38,42)(H,39,43)(H,40,41);4,6-15,19,26H,1-3,5,16-18H2,(H,38,42)(H,39,43)(H,40,41).

What are the key properties of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid?

3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid has a molecular weight of 2616.92 g/mol, XLogP of 27.88, 48 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[3-[ethyl(phenyl)sulfamoyl]anilino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 158628426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).