3-[[2-[[cyclopropyl(thiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide

C130H136F2N18O24S3 — CID 161365893

About 3-[[2-[[cyclopropyl(thiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide

3-[[2-[[cyclopropyl(thiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide (PubChem CID 161365893) has the molecular formula C130H136F2N18O24S3 and a molecular weight of 2468.82 g/mol. Its IUPAC name is 3-[[2-[[cyclopropyl(thiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide.

Molecular Properties

• Compound Name: 3-[[2-[[cyclopropyl(thiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
• PubChem CID: 161365893
• Molecular Formula: C130H136F2N18O24S3
• Molecular Weight: 2468.82 g/mol
• Exact Mass: 2466.91
• IUPAC Name: 3-[[2-[[cyclopropyl(thiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
• SMILES: CC(C)C(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1.CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(F)cc(F)c1.CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1.CN(C)C(=O)c1cccc(Nc2c(NC(c3cccs3)C(C)(C)C)c(=O)c2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(NC(c3cccs3)C3CC3)c(=O)c2=O)c1O
• InChI: InChI=1S/C23H25N3O4.C22H21F2N3O4.C22H25N3O4S.C22H23N3O4.C21H21N3O4S.C20H21N3O4S/c1-13(2)17(14-9-6-5-7-10-14)25-19-18(21(28)22(19)29)24-16-12-8-11-15(20(16)27)23(30)26(3)4;1-4-15(11-8-12(23)10-13(24)9-11)25-17-18(21(30)20(17)29)26-16-7-5-6-14(19(16)28)22(31)27(2)3;1-22(2,3)20(14-10-7-11-30-14)24-16-15(18(27)19(16)28)23-13-9-6-8-12(17(13)26)21(29)25(4)5;1-4-15(13-9-6-5-7-10-13)23-17-18(21(28)20(17)27)24-16-12-8-11-14(19(16)26)22(29)25(2)3;1-24(2)21(28)12-5-3-6-13(18(12)25)22-16-17(20(27)19(16)26)23-15(11-8-9-11)14-7-4-10-29-14;1-4-12(14-9-6-10-28-14)21-15-16(19(26)18(15)25)22-13-8-5-7-11(17(13)24)20(27)23(2)3/h5-13,17,24-25,27H,1-4H3;5-10,15,25-26,28H,4H2,1-3H3;6-11,20,23-24,26H,1-5H3;5-12,15,23-24,26H,4H2,1-3H3;3-7,10-11,15,22-23,25H,8-9H2,1-2H3;5-10,12,21-22,24H,4H2,1-3H3/t;;;15-;;/m...1../s1
• InChIKey: VPUODWMMOWVILC-LEPHOQSKSA-N
• XLogP: 19.33
• TPSA: 592.44 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 39
• Rotatable Bonds: 41
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2468.82
LogP ≤ 5	19.33
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[cyclopropyl(thiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?

The IUPAC name of 3-[[2-[[cyclopropyl(thiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide (CID 161365893) is 3-[[2-[[cyclopropyl(thiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide.

What is the SMILES notation for 3-[[2-[[cyclopropyl(thiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?

The canonical SMILES for 3-[[2-[[cyclopropyl(thiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide is CC(C)C(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1.CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(F)cc(F)c1.CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1.CN(C)C(=O)c1cccc(Nc2c(NC(c3cccs3)C(C)(C)C)c(=O)c2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(NC(c3cccs3)C3CC3)c(=O)c2=O)c1O.

What is the InChIKey of 3-[[2-[[cyclopropyl(thiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?

The InChIKey is VPUODWMMOWVILC-LEPHOQSKSA-N. The full InChI is InChI=1S/C23H25N3O4.C22H21F2N3O4.C22H25N3O4S.C22H23N3O4.C21H21N3O4S.C20H21N3O4S/c1-13(2)17(14-9-6-5-7-10-14)25-19-18(21(28)22(19)29)24-16-12-8-11-15(20(16)27)23(30)26(3)4;1-4-15(11-8-12(23)10-13(24)9-11)25-17-18(21(30)20(17)29)26-16-7-5-6-14(19(16)28)22(31)27(2)3;1-22(2,3)20(14-10-7-11-30-14)24-16-15(18(27)19(16)28)23-13-9-6-8-12(17(13)26)21(29)25(4)5;1-4-15(13-9-6-5-7-10-13)23-17-18(21(28)20(17)27)24-16-12-8-11-14(19(16)26)22(29)25(2)3;1-24(2)21(28)12-5-3-6-13(18(12)25)22-16-17(20(27)19(16)26)23-15(11-8-9-11)14-7-4-10-29-14;1-4-12(14-9-6-10-28-14)21-15-16(19(26)18(15)25)22-13-8-5-7-11(17(13)24)20(27)23(2)3/h5-13,17,24-25,27H,1-4H3;5-10,15,25-26,28H,4H2,1-3H3;6-11,20,23-24,26H,1-5H3;5-12,15,23-24,26H,4H2,1-3H3;3-7,10-11,15,22-23,25H,8-9H2,1-2H3;5-10,12,21-22,24H,4H2,1-3H3/t;;;15-;;/m...1../s1.

What are the key properties of 3-[[2-[[cyclopropyl(thiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?

3-[[2-[[cyclopropyl(thiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide has a molecular weight of 2468.82 g/mol, XLogP of 19.33, 41 rotatable bonds, 18 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[cyclopropyl(thiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3,5-difluorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[(2-methyl-1-phenylpropyl)amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide is sourced from PubChem (CID 161365893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).