3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclohexyl(furan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-[2-hydroxy-3-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]-N,N-dimethylpiperazine-1-carboxamide;3-[2-hydroxy-3-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione

C130H152N22O27S — CID 158463906

About 3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclohexyl(furan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-[2-hydroxy-3-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]-N,N-dimethylpiperazine-1-carboxamide;3-[2-hydroxy-3-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione

3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclohexyl(furan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-[2-hydroxy-3-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]-N,N-dimethylpiperazine-1-carboxamide;3-[2-hydroxy-3-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 158463906) has the molecular formula C130H152N22O27S and a molecular weight of 2486.84 g/mol. Its IUPAC name is 3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclohexyl(furan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-[2-hydroxy-3-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]-N,N-dimethylpiperazine-1-carboxamide;3-[2-hydroxy-3-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclohexyl(furan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-[2-hydroxy-3-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]-N,N-dimethylpiperazine-1-carboxamide;3-[2-hydroxy-3-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 158463906
• Molecular Formula: C130H152N22O27S
• Molecular Weight: 2486.84 g/mol
• Exact Mass: 2485.09
• IUPAC Name: 3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclohexyl(furan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-[2-hydroxy-3-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]-N,N-dimethylpiperazine-1-carboxamide;3-[2-hydroxy-3-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
• SMILES: CC(C)[C@H](C)Nc1c(Nc2cccc(C(=O)N3CCN(C(=O)N(C)C)CC3)c2O)c(=O)c1=O.CC(C)[C@H](C)Nc1c(Nc2cccc(C(=O)N3CCN(c4ccncc4)CC3)c2O)c(=O)c1=O.CCCC(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)c1ccco1.CN(C)C(=O)c1cccc(Nc2c(NC(C)(C)C)c(=O)c2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(NC(c3ccco3)C3CCCCC3)c(=O)c2=O)c1O
• InChI: InChI=1S/C25H29N5O4.C24H27N3O5.C23H31N5O5.C21H23N3O4S.C20H21N3O5.C17H21N3O4/c1-15(2)16(3)27-20-21(24(33)23(20)32)28-19-6-4-5-18(22(19)31)25(34)30-13-11-29(12-14-30)17-7-9-26-10-8-17;1-27(2)24(31)15-10-6-11-16(21(15)28)25-19-20(23(30)22(19)29)26-18(17-12-7-13-32-17)14-8-4-3-5-9-14;1-13(2)14(3)24-17-18(21(31)20(17)30)25-16-8-6-7-15(19(16)29)22(32)27-9-11-28(12-10-27)23(33)26(4)5;1-4-7-13(15-10-6-11-29-15)22-16-17(20(27)19(16)26)23-14-9-5-8-12(18(14)25)21(28)24(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;1-17(2,3)19-12-11(14(22)15(12)23)18-10-8-6-7-9(13(10)21)16(24)20(4)5/h4-10,15-16,27-28,31H,11-14H2,1-3H3;6-7,10-14,18,25-26,28H,3-5,8-9H2,1-2H3;6-8,13-14,24-25,29H,9-12H2,1-5H3;5-6,8-11,13,22-23,25H,4,7H2,1-3H3;5-10,12,21-22,24H,4H2,1-3H3;6-8,18-19,21H,1-5H3/t16-;;14-;;12-;/m0.0.1./s1
• InChIKey: HFMZOVWUQMKZBW-KVDVLAPOSA-N
• XLogP: 15.62
• TPSA: 658.40 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 42
• Rotatable Bonds: 39
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2486.84
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	42

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-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclohexyl(furan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-[2-hydroxy-3-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]-N,N-dimethylpiperazine-1-carboxamide;3-[2-hydroxy-3-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclohexyl(furan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-[2-hydroxy-3-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]-N,N-dimethylpiperazine-1-carboxamide;3-[2-hydroxy-3-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione (CID 158463906) is 3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclohexyl(furan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-[2-hydroxy-3-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]-N,N-dimethylpiperazine-1-carboxamide;3-[2-hydroxy-3-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclohexyl(furan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-[2-hydroxy-3-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]-N,N-dimethylpiperazine-1-carboxamide;3-[2-hydroxy-3-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclohexyl(furan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-[2-hydroxy-3-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]-N,N-dimethylpiperazine-1-carboxamide;3-[2-hydroxy-3-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione is CC(C)[C@H](C)Nc1c(Nc2cccc(C(=O)N3CCN(C(=O)N(C)C)CC3)c2O)c(=O)c1=O.CC(C)[C@H](C)Nc1c(Nc2cccc(C(=O)N3CCN(c4ccncc4)CC3)c2O)c(=O)c1=O.CCCC(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)c1ccco1.CN(C)C(=O)c1cccc(Nc2c(NC(C)(C)C)c(=O)c2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(NC(c3ccco3)C3CCCCC3)c(=O)c2=O)c1O.

What is the InChIKey of 3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclohexyl(furan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-[2-hydroxy-3-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]-N,N-dimethylpiperazine-1-carboxamide;3-[2-hydroxy-3-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is HFMZOVWUQMKZBW-KVDVLAPOSA-N. The full InChI is InChI=1S/C25H29N5O4.C24H27N3O5.C23H31N5O5.C21H23N3O4S.C20H21N3O5.C17H21N3O4/c1-15(2)16(3)27-20-21(24(33)23(20)32)28-19-6-4-5-18(22(19)31)25(34)30-13-11-29(12-14-30)17-7-9-26-10-8-17;1-27(2)24(31)15-10-6-11-16(21(15)28)25-19-20(23(30)22(19)29)26-18(17-12-7-13-32-17)14-8-4-3-5-9-14;1-13(2)14(3)24-17-18(21(31)20(17)30)25-16-8-6-7-15(19(16)29)22(32)27-9-11-28(12-10-27)23(33)26(4)5;1-4-7-13(15-10-6-11-29-15)22-16-17(20(27)19(16)26)23-14-9-5-8-12(18(14)25)21(28)24(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;1-17(2,3)19-12-11(14(22)15(12)23)18-10-8-6-7-9(13(10)21)16(24)20(4)5/h4-10,15-16,27-28,31H,11-14H2,1-3H3;6-7,10-14,18,25-26,28H,3-5,8-9H2,1-2H3;6-8,13-14,24-25,29H,9-12H2,1-5H3;5-6,8-11,13,22-23,25H,4,7H2,1-3H3;5-10,12,21-22,24H,4H2,1-3H3;6-8,18-19,21H,1-5H3/t16-;;14-;;12-;/m0.0.1./s1.

What are the key properties of 3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclohexyl(furan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-[2-hydroxy-3-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]-N,N-dimethylpiperazine-1-carboxamide;3-[2-hydroxy-3-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?

3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclohexyl(furan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-[2-hydroxy-3-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]-N,N-dimethylpiperazine-1-carboxamide;3-[2-hydroxy-3-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 2486.84 g/mol, XLogP of 15.62, 39 rotatable bonds, 18 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[cyclohexyl(furan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-[2-hydroxy-3-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]-N,N-dimethylpiperazine-1-carboxamide;3-[2-hydroxy-3-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino]-4-[[(2S)-3-methylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 158463906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).