3-[[2-[[(R)-cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide

C134H138F4N18O25S2 — CID 157083043

About 3-[[2-[[(R)-cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide

3-[[2-[[(R)-cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide (PubChem CID 157083043) has the molecular formula C134H138F4N18O25S2 and a molecular weight of 2540.80 g/mol. Its IUPAC name is 3-[[2-[[(R)-cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[2-[[(R)-cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
• PubChem CID: 157083043
• Molecular Formula: C134H138F4N18O25S2
• Molecular Weight: 2540.80 g/mol
• Exact Mass: 2538.95
• IUPAC Name: 3-[[2-[[(R)-cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
• SMILES: CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(OC)cc1.CN(C)C(=O)c1cccc(Nc2c(NC(c3cccs3)C(F)(F)F)c(=O)c2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccc(F)cc3)C3CC3)c(=O)c2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccccc3)C(C)(C)C)c(=O)c2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccccc3)C3CC3)c(=O)c2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3cccs3)C(C)(C)C)c(=O)c2=O)c1O
• InChI: InChI=1S/C24H27N3O4.C23H22FN3O4.C23H25N3O5.C23H23N3O4.C22H25N3O4S.C19H16F3N3O4S/c1-24(2,3)22(14-10-7-6-8-11-14)26-18-17(20(29)21(18)30)25-16-13-9-12-15(19(16)28)23(31)27(4)5;1-27(2)23(31)15-4-3-5-16(20(15)28)25-18-19(22(30)21(18)29)26-17(12-6-7-12)13-8-10-14(24)11-9-13;1-5-16(13-9-11-14(31-4)12-10-13)24-18-19(22(29)21(18)28)25-17-8-6-7-15(20(17)27)23(30)26(2)3;1-26(2)23(30)15-9-6-10-16(20(15)27)24-18-19(22(29)21(18)28)25-17(14-11-12-14)13-7-4-3-5-8-13;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;1-25(2)18(29)9-5-3-6-10(14(9)26)23-12-13(16(28)15(12)27)24-17(19(20,21)22)11-7-4-8-30-11/h6-13,22,25-26,28H,1-5H3;3-5,8-12,17,25-26,28H,6-7H2,1-2H3;6-12,16,24-25,27H,5H2,1-4H3;3-10,14,17,24-25,27H,11-12H2,1-2H3;6-11,20,23-24,26H,1-5H3;3-8,17,23-24,26H,1-2H3/t22-;17-;;17-;20-;/m01.00./s1
• InChIKey: ADTRNVBXVHDCRX-MSVJUETDSA-N
• XLogP: 19.68
• TPSA: 601.67 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 39
• Rotatable Bonds: 40
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2540.80
LogP ≤ 5	19.68
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-[[(R)-cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide?

The IUPAC name of 3-[[2-[[(R)-cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide (CID 157083043) is 3-[[2-[[(R)-cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[2-[[(R)-cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[2-[[(R)-cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide is CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(OC)cc1.CN(C)C(=O)c1cccc(Nc2c(NC(c3cccs3)C(F)(F)F)c(=O)c2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccc(F)cc3)C3CC3)c(=O)c2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccccc3)C(C)(C)C)c(=O)c2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccccc3)C3CC3)c(=O)c2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3cccs3)C(C)(C)C)c(=O)c2=O)c1O.

What is the InChIKey of 3-[[2-[[(R)-cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide?

The InChIKey is ADTRNVBXVHDCRX-MSVJUETDSA-N. The full InChI is InChI=1S/C24H27N3O4.C23H22FN3O4.C23H25N3O5.C23H23N3O4.C22H25N3O4S.C19H16F3N3O4S/c1-24(2,3)22(14-10-7-6-8-11-14)26-18-17(20(29)21(18)30)25-16-13-9-12-15(19(16)28)23(31)27(4)5;1-27(2)23(31)15-4-3-5-16(20(15)28)25-18-19(22(30)21(18)29)26-17(12-6-7-12)13-8-10-14(24)11-9-13;1-5-16(13-9-11-14(31-4)12-10-13)24-18-19(22(29)21(18)28)25-17-8-6-7-15(20(17)27)23(30)26(2)3;1-26(2)23(30)15-9-6-10-16(20(15)27)24-18-19(22(29)21(18)28)25-17(14-11-12-14)13-7-4-3-5-8-13;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;1-25(2)18(29)9-5-3-6-10(14(9)26)23-12-13(16(28)15(12)27)24-17(19(20,21)22)11-7-4-8-30-11/h6-13,22,25-26,28H,1-5H3;3-5,8-12,17,25-26,28H,6-7H2,1-2H3;6-12,16,24-25,27H,5H2,1-4H3;3-10,14,17,24-25,27H,11-12H2,1-2H3;6-11,20,23-24,26H,1-5H3;3-8,17,23-24,26H,1-2H3/t22-;17-;;17-;20-;/m01.00./s1.

What are the key properties of 3-[[2-[[(R)-cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide?

3-[[2-[[(R)-cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 2540.80 g/mol, XLogP of 19.68, 40 rotatable bonds, 18 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[(R)-cyclopropyl-(4-fluorophenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 157083043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).