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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[[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
SMILESCCN(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
InChIInChI=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)
InChIKeyHYWREZUERJHIRH-UHFFFAOYSA-N
MW2616.92 g/mol
LogP27.88
Rot. Bonds48
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).
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Sources
- PubChem CID 158628426 — identifiers, structure, computed properties (public domain)
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