3-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-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;3-[[2-[1-(furan-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(furan-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

C134H137F3N22O26S — CID 159825955

About 3-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-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;3-[[2-[1-(furan-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(furan-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

3-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-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;3-[[2-[1-(furan-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(furan-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 159825955) has the molecular formula C134H137F3N22O26S and a molecular weight of 2560.76 g/mol. Its IUPAC name is 3-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-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;3-[[2-[1-(furan-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(furan-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-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;3-[[2-[1-(furan-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(furan-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 159825955
• Molecular Formula: C134H137F3N22O26S
• Molecular Weight: 2560.76 g/mol
• Exact Mass: 2558.97
• IUPAC Name: 3-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-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;3-[[2-[1-(furan-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(furan-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
• SMILES: CC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccco1.CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccco1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C)CC3)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(c4ncccn4)CC3)c2O)c(=O)c1=O)c1ccccc1.CC[C@H](Cc1ccccc1)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O.CN(C)C(=O)c1cccc(Nc2c(NC(c3cccs3)C(F)(F)F)c(=O)c2=O)c1O
• InChI: InChI=1S/C28H28N6O4.C25H28N4O4.C23H25N3O4.C20H21N3O5.C19H16F3N3O4S.C19H19N3O5/c1-2-20(18-8-4-3-5-9-18)31-22-23(26(37)25(22)36)32-21-11-6-10-19(24(21)35)27(38)33-14-16-34(17-15-33)28-29-12-7-13-30-28;1-3-18(16-8-5-4-6-9-16)26-20-21(24(32)23(20)31)27-19-11-7-10-17(22(19)30)25(33)29-14-12-28(2)13-15-29;1-4-15(13-14-9-6-5-7-10-14)24-18-19(22(29)21(18)28)25-17-12-8-11-16(20(17)27)23(30)26(2)3;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;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;1-10(13-8-5-9-27-13)20-14-15(18(25)17(14)24)21-12-7-4-6-11(16(12)23)19(26)22(2)3/h3-13,20,31-32,35H,2,14-17H2,1H3;4-11,18,26-27,30H,3,12-15H2,1-2H3;5-12,15,24-25,27H,4,13H2,1-3H3;5-10,12,21-22,24H,4H2,1-3H3;3-8,17,23-24,26H,1-2H3;4-10,20-21,23H,1-3H3/t20-;18-;15-;;;/m111.../s1
• InChIKey: NMVKDEIEBOOYBT-AUAKJVKHSA-N
• XLogP: 16.60
• TPSA: 650.98 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 43
• Rotatable Bonds: 42
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2560.76
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	43

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-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-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;3-[[2-[1-(furan-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(furan-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-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;3-[[2-[1-(furan-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(furan-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (CID 159825955) is 3-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-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;3-[[2-[1-(furan-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(furan-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-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;3-[[2-[1-(furan-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(furan-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-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;3-[[2-[1-(furan-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(furan-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is CC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccco1.CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccco1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C)CC3)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(c4ncccn4)CC3)c2O)c(=O)c1=O)c1ccccc1.CC[C@H](Cc1ccccc1)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O.CN(C)C(=O)c1cccc(Nc2c(NC(c3cccs3)C(F)(F)F)c(=O)c2=O)c1O.

What is the InChIKey of 3-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-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;3-[[2-[1-(furan-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(furan-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is NMVKDEIEBOOYBT-AUAKJVKHSA-N. The full InChI is InChI=1S/C28H28N6O4.C25H28N4O4.C23H25N3O4.C20H21N3O5.C19H16F3N3O4S.C19H19N3O5/c1-2-20(18-8-4-3-5-9-18)31-22-23(26(37)25(22)36)32-21-11-6-10-19(24(21)35)27(38)33-14-16-34(17-15-33)28-29-12-7-13-30-28;1-3-18(16-8-5-4-6-9-16)26-20-21(24(32)23(20)31)27-19-11-7-10-17(22(19)30)25(33)29-14-12-28(2)13-15-29;1-4-15(13-14-9-6-5-7-10-14)24-18-19(22(29)21(18)28)25-17-12-8-11-16(20(17)27)23(30)26(2)3;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;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;1-10(13-8-5-9-27-13)20-14-15(18(25)17(14)24)21-12-7-4-6-11(16(12)23)19(26)22(2)3/h3-13,20,31-32,35H,2,14-17H2,1H3;4-11,18,26-27,30H,3,12-15H2,1-2H3;5-12,15,24-25,27H,4,13H2,1-3H3;5-10,12,21-22,24H,4H2,1-3H3;3-8,17,23-24,26H,1-2H3;4-10,20-21,23H,1-3H3/t20-;18-;15-;;;/m111.../s1.

What are the key properties of 3-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-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;3-[[2-[1-(furan-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(furan-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?

3-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-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;3-[[2-[1-(furan-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(furan-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 2560.76 g/mol, XLogP of 16.60, 42 rotatable bonds, 18 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-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;3-[[2-[1-(furan-2-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(furan-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 159825955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).