N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(1H-benzimidazol-2-yl)-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-indazol-2-yl-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-4-phenylfuran-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxamide;N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-1-methyl-3-phenylpyrazole-4-carboxamide
C106H99F3N20O16S2 — CID 158516024
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(1H-benzimidazol-2-yl)-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-indazol-2-yl-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-4-phenylfuran-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxamide;N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-1-methyl-3-phenylpyrazole-4-carboxamide
SMILESCc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2nc3ccccc3[nH]2)s1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-n2cc3ccccc3n2)s1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccnc(C(C)C)n2)n1.Cc1occ(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1-c1ccccc1.Cn1cc(C(=O)NC(CC(F)(F)F)C(=O)C(N)=O)c(-c2ccccc2)n1
InChIInChI=1S/2C23H20N4O3S.C22H24N6O3.C22H20N2O4.C16H15F3N4O3/c1-14-11-17(23(31-14)27-13-16-9-5-6-10-18(16)26-27)22(30)25-19(20(28)21(24)29)12-15-7-3-2-4-8-15;1-13-11-15(20(31-13)22-25-16-9-5-6-10-17(16)26-22)23(30)27-18(19(28)21(24)29)12-14-7-3-2-4-8-14;1-13(2)21-24-10-9-18(26-21)28-17(11-14(3)27-28)22(31)25-16(19(29)20(23)30)12-15-7-5-4-6-8-15;1-14-19(16-10-6-3-7-11-16)17(13-28-14)22(27)24-18(20(25)21(23)26)12-15-8-4-2-5-9-15;1-23-8-10(12(22-23)9-5-3-2-4-6-9)15(26)21-11(7-16(17,18)19)13(24)14(20)25/h2-11,13,19H,12H2,1H3,(H2,24,29)(H,25,30);2-11,18H,12H2,1H3,(H2,24,29)(H,25,26)(H,27,30);4-11,13,16H,12H2,1-3H3,(H2,23,30)(H,25,31);2-11,13,18H,12H2,1H3,(H2,23,26)(H,24,27);2-6,8,11H,7H2,1H3,(H2,20,25)(H,21,26)
InChIKeyHLQCXJZISXINRO-UHFFFAOYSA-N
MW2030.21 g/mol
LogP11.12
Rot. Bonds35
About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(1H-benzimidazol-2-yl)-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-indazol-2-yl-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-4-phenylfuran-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxamide;N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-1-methyl-3-phenylpyrazole-4-carboxamide
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(1H-benzimidazol-2-yl)-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-indazol-2-yl-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-4-phenylfuran-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxamide;N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-1-methyl-3-phenylpyrazole-4-carboxamide (PubChem CID 158516024) has the molecular formula C106H99F3N20O16S2 and a molecular weight of 2030.21 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(1H-benzimidazol-2-yl)-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-indazol-2-yl-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-4-phenylfuran-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxamide;N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-1-methyl-3-phenylpyrazole-4-carboxamide.
Molecular Properties
| Compound Name | N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(1H-benzimidazol-2-yl)-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-indazol-2-yl-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-4-phenylfuran-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxamide;N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-1-methyl-3-phenylpyrazole-4-carboxamide |
|---|---|
| PubChem CID | 158516024 |
| Molecular Formula | C106H99F3N20O16S2 |
| Molecular Weight | 2030.21 g/mol |
| Exact Mass | 2028.69 |
| IUPAC Name | N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(1H-benzimidazol-2-yl)-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-indazol-2-yl-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-4-phenylfuran-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxamide;N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-1-methyl-3-phenylpyrazole-4-carboxamide |
| SMILES | Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2nc3ccccc3[nH]2)s1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-n2cc3ccccc3n2)s1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccnc(C(C)C)n2)n1.Cc1occ(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1-c1ccccc1.Cn1cc(C(=O)NC(CC(F)(F)F)C(=O)C(N)=O)c(-c2ccccc2)n1 |
| InChI | InChI=1S/2C23H20N4O3S.C22H24N6O3.C22H20N2O4.C16H15F3N4O3/c1-14-11-17(23(31-14)27-13-16-9-5-6-10-18(16)26-27)22(30)25-19(20(28)21(24)29)12-15-7-3-2-4-8-15;1-13-11-15(20(31-13)22-25-16-9-5-6-10-17(16)26-22)23(30)27-18(19(28)21(24)29)12-14-7-3-2-4-8-14;1-13(2)21-24-10-9-18(26-21)28-17(11-14(3)27-28)22(31)25-16(19(29)20(23)30)12-15-7-5-4-6-8-15;1-14-19(16-10-6-3-7-11-16)17(13-28-14)22(27)24-18(20(25)21(23)26)12-15-8-4-2-5-9-15;1-23-8-10(12(22-23)9-5-3-2-4-6-9)15(26)21-11(7-16(17,18)19)13(24)14(20)25/h2-11,13,19H,12H2,1H3,(H2,24,29)(H,25,30);2-11,18H,12H2,1H3,(H2,24,29)(H,25,26)(H,27,30);4-11,13,16H,12H2,1-3H3,(H2,23,30)(H,25,31);2-11,13,18H,12H2,1H3,(H2,23,26)(H,24,27);2-6,8,11H,7H2,1H3,(H2,20,25)(H,21,26) |
| InChIKey | HLQCXJZISXINRO-UHFFFAOYSA-N |
| XLogP | 11.12 |
| TPSA | 567.36 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 147 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2030.21 |
| LogP ≤ 5 | 11.12 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 27 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(1H-benzimidazol-2-yl)-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-indazol-2-yl-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-4-phenylfuran-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxamide;N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-1-methyl-3-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(1H-benzimidazol-2-yl)-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-indazol-2-yl-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-4-phenylfuran-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxamide;N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-1-methyl-3-phenylpyrazole-4-carboxamide (CID 158516024) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(1H-benzimidazol-2-yl)-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-indazol-2-yl-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-4-phenylfuran-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxamide;N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-1-methyl-3-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(1H-benzimidazol-2-yl)-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-indazol-2-yl-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-4-phenylfuran-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxamide;N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-1-methyl-3-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(1H-benzimidazol-2-yl)-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-indazol-2-yl-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-4-phenylfuran-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxamide;N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-1-methyl-3-phenylpyrazole-4-carboxamide is Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2nc3ccccc3[nH]2)s1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-n2cc3ccccc3n2)s1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)n(-c2ccnc(C(C)C)n2)n1.Cc1occ(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1-c1ccccc1.Cn1cc(C(=O)NC(CC(F)(F)F)C(=O)C(N)=O)c(-c2ccccc2)n1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(1H-benzimidazol-2-yl)-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-indazol-2-yl-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-4-phenylfuran-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxamide;N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-1-methyl-3-phenylpyrazole-4-carboxamide?
The InChIKey is HLQCXJZISXINRO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H20N4O3S.C22H24N6O3.C22H20N2O4.C16H15F3N4O3/c1-14-11-17(23(31-14)27-13-16-9-5-6-10-18(16)26-27)22(30)25-19(20(28)21(24)29)12-15-7-3-2-4-8-15;1-13-11-15(20(31-13)22-25-16-9-5-6-10-17(16)26-22)23(30)27-18(19(28)21(24)29)12-14-7-3-2-4-8-14;1-13(2)21-24-10-9-18(26-21)28-17(11-14(3)27-28)22(31)25-16(19(29)20(23)30)12-15-7-5-4-6-8-15;1-14-19(16-10-6-3-7-11-16)17(13-28-14)22(27)24-18(20(25)21(23)26)12-15-8-4-2-5-9-15;1-23-8-10(12(22-23)9-5-3-2-4-6-9)15(26)21-11(7-16(17,18)19)13(24)14(20)25/h2-11,13,19H,12H2,1H3,(H2,24,29)(H,25,30);2-11,18H,12H2,1H3,(H2,24,29)(H,25,26)(H,27,30);4-11,13,16H,12H2,1-3H3,(H2,23,30)(H,25,31);2-11,13,18H,12H2,1H3,(H2,23,26)(H,24,27);2-6,8,11H,7H2,1H3,(H2,20,25)(H,21,26).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(1H-benzimidazol-2-yl)-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-indazol-2-yl-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-4-phenylfuran-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxamide;N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-1-methyl-3-phenylpyrazole-4-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(1H-benzimidazol-2-yl)-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-indazol-2-yl-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-4-phenylfuran-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxamide;N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-1-methyl-3-phenylpyrazole-4-carboxamide has a molecular weight of 2030.21 g/mol, XLogP of 11.12, 35 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(1H-benzimidazol-2-yl)-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-indazol-2-yl-5-methylthiophene-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-4-phenylfuran-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(2-propan-2-ylpyrimidin-4-yl)pyrazole-3-carboxamide;N-(5-amino-1,1,1-trifluoro-4,5-dioxopentan-3-yl)-1-methyl-3-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 158516024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158516024 — identifiers, structure, computed properties (public domain)
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