3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;2-oxo-3-[[4-(2-oxo-3H-1,3-benzoxazol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-4-phenylbutanoic acid;2-oxo-4-phenyl-3-[(4-phenyl-1,2,5-thiadiazole-3-carbonyl)amino]butanoic acid

C123H98F5N19O28S3 — CID 158883453

About 3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;2-oxo-3-[[4-(2-oxo-3H-1,3-benzoxazol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-4-phenylbutanoic acid;2-oxo-4-phenyl-3-[(4-phenyl-1,2,5-thiadiazole-3-carbonyl)amino]butanoic acid

3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;2-oxo-3-[[4-(2-oxo-3H-1,3-benzoxazol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-4-phenylbutanoic acid;2-oxo-4-phenyl-3-[(4-phenyl-1,2,5-thiadiazole-3-carbonyl)amino]butanoic acid (PubChem CID 158883453) has the molecular formula C123H98F5N19O28S3 and a molecular weight of 2481.43 g/mol. Its IUPAC name is 3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;2-oxo-3-[[4-(2-oxo-3H-1,3-benzoxazol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-4-phenylbutanoic acid;2-oxo-4-phenyl-3-[(4-phenyl-1,2,5-thiadiazole-3-carbonyl)amino]butanoic acid.

Molecular Properties

• Compound Name: 3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;2-oxo-3-[[4-(2-oxo-3H-1,3-benzoxazol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-4-phenylbutanoic acid;2-oxo-4-phenyl-3-[(4-phenyl-1,2,5-thiadiazole-3-carbonyl)amino]butanoic acid
• PubChem CID: 158883453
• Molecular Formula: C123H98F5N19O28S3
• Molecular Weight: 2481.43 g/mol
• Exact Mass: 2479.59
• IUPAC Name: 3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;2-oxo-3-[[4-(2-oxo-3H-1,3-benzoxazol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-4-phenylbutanoic acid;2-oxo-4-phenyl-3-[(4-phenyl-1,2,5-thiadiazole-3-carbonyl)amino]butanoic acid
• SMILES: COC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C)nc1-c1cccc(F)c1.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)O)c(-c2cccc(F)c2)n1.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)O)c(-c2ccccc2F)n1.O=C(O)C(=O)C(Cc1ccccc1)NC(=O)c1nsnc1-c1cccc2c1OC(F)(F)O2.O=C(O)C(=O)C(Cc1ccccc1)NC(=O)c1nsnc1-c1cccc2oc(=O)[nH]c12.O=C(O)C(=O)C(Cc1ccccc1)NC(=O)c1nsnc1-c1ccccc1
• InChI: InChI=1S/C22H20FN3O4.2C21H18FN3O4.C20H13F2N3O6S.C20H14N4O6S.C19H15N3O4S/c1-26-13-17(19(25-26)15-9-6-10-16(23)12-15)21(28)24-18(20(27)22(29)30-2)11-14-7-4-3-5-8-14;1-25-12-15(18(24-25)14-9-5-6-10-16(14)22)20(27)23-17(19(26)21(28)29)11-13-7-3-2-4-8-13;1-25-12-16(18(24-25)14-8-5-9-15(22)11-14)20(27)23-17(19(26)21(28)29)10-13-6-3-2-4-7-13;21-20(22)30-13-8-4-7-11(17(13)31-20)14-15(25-32-24-14)18(27)23-12(16(26)19(28)29)9-10-5-2-1-3-6-10;25-17(19(27)28)12(9-10-5-2-1-3-6-10)21-18(26)16-15(23-31-24-16)11-7-4-8-13-14(11)22-20(29)30-13;23-17(19(25)26)14(11-12-7-3-1-4-8-12)20-18(24)16-15(21-27-22-16)13-9-5-2-6-10-13/h3-10,12-13,18H,11H2,1-2H3,(H,24,28);2-10,12,17H,11H2,1H3,(H,23,27)(H,28,29);2-9,11-12,17H,10H2,1H3,(H,23,27)(H,28,29);1-8,12H,9H2,(H,23,27)(H,28,29);1-8,12H,9H2,(H,21,26)(H,22,29)(H,27,28);1-10,14H,11H2,(H,20,24)(H,25,26)
• InChIKey: JDHUZWJHHFJZKR-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 685.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 38
• Rotatable Bonds: 42
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2481.43
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;2-oxo-3-[[4-(2-oxo-3H-1,3-benzoxazol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-4-phenylbutanoic acid;2-oxo-4-phenyl-3-[(4-phenyl-1,2,5-thiadiazole-3-carbonyl)amino]butanoic acid?

The IUPAC name of 3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;2-oxo-3-[[4-(2-oxo-3H-1,3-benzoxazol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-4-phenylbutanoic acid;2-oxo-4-phenyl-3-[(4-phenyl-1,2,5-thiadiazole-3-carbonyl)amino]butanoic acid (CID 158883453) is 3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;2-oxo-3-[[4-(2-oxo-3H-1,3-benzoxazol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-4-phenylbutanoic acid;2-oxo-4-phenyl-3-[(4-phenyl-1,2,5-thiadiazole-3-carbonyl)amino]butanoic acid.

What is the SMILES notation for 3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;2-oxo-3-[[4-(2-oxo-3H-1,3-benzoxazol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-4-phenylbutanoic acid;2-oxo-4-phenyl-3-[(4-phenyl-1,2,5-thiadiazole-3-carbonyl)amino]butanoic acid?

The canonical SMILES for 3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;2-oxo-3-[[4-(2-oxo-3H-1,3-benzoxazol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-4-phenylbutanoic acid;2-oxo-4-phenyl-3-[(4-phenyl-1,2,5-thiadiazole-3-carbonyl)amino]butanoic acid is COC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C)nc1-c1cccc(F)c1.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)O)c(-c2cccc(F)c2)n1.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)O)c(-c2ccccc2F)n1.O=C(O)C(=O)C(Cc1ccccc1)NC(=O)c1nsnc1-c1cccc2c1OC(F)(F)O2.O=C(O)C(=O)C(Cc1ccccc1)NC(=O)c1nsnc1-c1cccc2oc(=O)[nH]c12.O=C(O)C(=O)C(Cc1ccccc1)NC(=O)c1nsnc1-c1ccccc1.

What is the InChIKey of 3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;2-oxo-3-[[4-(2-oxo-3H-1,3-benzoxazol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-4-phenylbutanoic acid;2-oxo-4-phenyl-3-[(4-phenyl-1,2,5-thiadiazole-3-carbonyl)amino]butanoic acid?

The InChIKey is JDHUZWJHHFJZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4.2C21H18FN3O4.C20H13F2N3O6S.C20H14N4O6S.C19H15N3O4S/c1-26-13-17(19(25-26)15-9-6-10-16(23)12-15)21(28)24-18(20(27)22(29)30-2)11-14-7-4-3-5-8-14;1-25-12-15(18(24-25)14-9-5-6-10-16(14)22)20(27)23-17(19(26)21(28)29)11-13-7-3-2-4-8-13;1-25-12-16(18(24-25)14-8-5-9-15(22)11-14)20(27)23-17(19(26)21(28)29)10-13-6-3-2-4-7-13;21-20(22)30-13-8-4-7-11(17(13)31-20)14-15(25-32-24-14)18(27)23-12(16(26)19(28)29)9-10-5-2-1-3-6-10;25-17(19(27)28)12(9-10-5-2-1-3-6-10)21-18(26)16-15(23-31-24-16)11-7-4-8-13-14(11)22-20(29)30-13;23-17(19(25)26)14(11-12-7-3-1-4-8-12)20-18(24)16-15(21-27-22-16)13-9-5-2-6-10-13/h3-10,12-13,18H,11H2,1-2H3,(H,24,28);2-10,12,17H,11H2,1H3,(H,23,27)(H,28,29);2-9,11-12,17H,10H2,1H3,(H,23,27)(H,28,29);1-8,12H,9H2,(H,23,27)(H,28,29);1-8,12H,9H2,(H,21,26)(H,22,29)(H,27,28);1-10,14H,11H2,(H,20,24)(H,25,26).

What are the key properties of 3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;2-oxo-3-[[4-(2-oxo-3H-1,3-benzoxazol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-4-phenylbutanoic acid;2-oxo-4-phenyl-3-[(4-phenyl-1,2,5-thiadiazole-3-carbonyl)amino]butanoic acid?

3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;2-oxo-3-[[4-(2-oxo-3H-1,3-benzoxazol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-4-phenylbutanoic acid;2-oxo-4-phenyl-3-[(4-phenyl-1,2,5-thiadiazole-3-carbonyl)amino]butanoic acid has a molecular weight of 2481.43 g/mol, XLogP of 13.11, 42 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;2-oxo-3-[[4-(2-oxo-3H-1,3-benzoxazol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-4-phenylbutanoic acid;2-oxo-4-phenyl-3-[(4-phenyl-1,2,5-thiadiazole-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 158883453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).