3-[[2-(tert-butylamino)-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-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1,1,1-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[furan-2-yl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-hydroxy-N,N-dimethyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxopyridine-2-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
C160H177F6N27O34S2 — CID 158217968
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[[2-(tert-butylamino)-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-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1,1,1-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[furan-2-yl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-hydroxy-N,N-dimethyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxopyridine-2-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
SMILESCC(C)[C@H](C)Nc1c(Nc2cc(=O)cc(C(=O)N(C)C)n2O)c(=O)c1=O.CC(C)[C@H](C)Nc1c(Nc2cccc(C(=O)N3CCN(c4ccncc4)CC3)c2O)c(=O)c1=O.CC(CC(F)(F)F)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O.CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(F)(F)F.CCCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1.CN(C)C(=O)c1cccc(Nc2c(NC(C)(C)C)c(=O)c2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(NC(c3ccccc3)c3ccco3)c(=O)c2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3cccs3)C(C)(C)C)c(=O)c2=O)c1O
InChIInChI=1S/C25H29N5O4.C24H21N3O5.C22H25N3O4S.C21H23N3O4S.2C17H18F3N3O4.C17H22N4O5.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;1-22(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;1-4-7-13(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;1-8(7-17(18,19)20)21-11-12(15(26)14(11)25)22-10-6-4-5-9(13(10)24)16(27)23(2)3;1-4-10(17(18,19)20)22-12-11(14(25)15(12)26)21-9-7-5-6-8(13(9)24)16(27)23(2)3;1-8(2)9(3)18-13-14(16(24)15(13)23)19-12-7-10(22)6-11(21(12)26)17(25)20(4)5;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;3-13,18,25-26,28H,1-2H3;6-11,20,23-24,26H,1-5H3;5-6,8-11,13,22-23,25H,4,7H2,1-3H3;4-6,8,21-22,24H,7H2,1-3H3;5-7,10,21-22,24H,4H2,1-3H3;6-9,18-19,26H,1-5H3;6-8,18-19,21H,1-5H3/t16-;;20-;;;;9-;/m0.0...0./s1
InChIKeyGCWWIXSBBKTOEU-JALYSHNBSA-N
MW3200.45 g/mol
LogP19.52
Rot. Bonds50
About 3-[[2-(tert-butylamino)-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-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1,1,1-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[furan-2-yl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-hydroxy-N,N-dimethyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxopyridine-2-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-[[(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-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1,1,1-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[furan-2-yl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-hydroxy-N,N-dimethyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxopyridine-2-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 158217968) has the molecular formula C160H177F6N27O34S2 and a molecular weight of 3200.45 g/mol. Its IUPAC name is 3-[[2-(tert-butylamino)-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-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1,1,1-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[furan-2-yl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-hydroxy-N,N-dimethyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxopyridine-2-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-[[(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-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1,1,1-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[furan-2-yl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-hydroxy-N,N-dimethyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxopyridine-2-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 | 158217968 |
| Molecular Formula | C160H177F6N27O34S2 |
| Molecular Weight | 3200.45 g/mol |
| Exact Mass | 3198.23 |
| IUPAC Name | 3-[[2-(tert-butylamino)-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-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1,1,1-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[furan-2-yl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-hydroxy-N,N-dimethyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxopyridine-2-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(Nc2cc(=O)cc(C(=O)N(C)C)n2O)c(=O)c1=O.CC(C)[C@H](C)Nc1c(Nc2cccc(C(=O)N3CCN(c4ccncc4)CC3)c2O)c(=O)c1=O.CC(CC(F)(F)F)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O.CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(F)(F)F.CCCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1.CN(C)C(=O)c1cccc(Nc2c(NC(C)(C)C)c(=O)c2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(NC(c3ccccc3)c3ccco3)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/C25H29N5O4.C24H21N3O5.C22H25N3O4S.C21H23N3O4S.2C17H18F3N3O4.C17H22N4O5.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;1-22(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;1-4-7-13(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;1-8(7-17(18,19)20)21-11-12(15(26)14(11)25)22-10-6-4-5-9(13(10)24)16(27)23(2)3;1-4-10(17(18,19)20)22-12-11(14(25)15(12)26)21-9-7-5-6-8(13(9)24)16(27)23(2)3;1-8(2)9(3)18-13-14(16(24)15(13)23)19-12-7-10(22)6-11(21(12)26)17(25)20(4)5;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;3-13,18,25-26,28H,1-2H3;6-11,20,23-24,26H,1-5H3;5-6,8-11,13,22-23,25H,4,7H2,1-3H3;4-6,8,21-22,24H,7H2,1-3H3;5-7,10,21-22,24H,4H2,1-3H3;6-9,18-19,26H,1-5H3;6-8,18-19,21H,1-5H3/t16-;;20-;;;;9-;/m0.0...0./s1 |
| InChIKey | GCWWIXSBBKTOEU-JALYSHNBSA-N |
| XLogP | 19.52 |
| TPSA | 841.19 Ų |
| H-Bond Donors | 24 |
| H-Bond Acceptors | 55 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 229 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3200.45 |
| LogP ≤ 5 | 19.52 |
| H-Bond Donors ≤ 5 | 24 |
| H-Bond Acceptors ≤ 10 | 55 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', '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-[[(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-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1,1,1-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[furan-2-yl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-hydroxy-N,N-dimethyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxopyridine-2-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-[[(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-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1,1,1-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[furan-2-yl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-hydroxy-N,N-dimethyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxopyridine-2-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 158217968) is 3-[[2-(tert-butylamino)-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-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1,1,1-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[furan-2-yl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-hydroxy-N,N-dimethyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxopyridine-2-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-[[(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-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1,1,1-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[furan-2-yl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-hydroxy-N,N-dimethyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxopyridine-2-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-[[(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-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1,1,1-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[furan-2-yl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-hydroxy-N,N-dimethyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxopyridine-2-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(Nc2cc(=O)cc(C(=O)N(C)C)n2O)c(=O)c1=O.CC(C)[C@H](C)Nc1c(Nc2cccc(C(=O)N3CCN(c4ccncc4)CC3)c2O)c(=O)c1=O.CC(CC(F)(F)F)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O.CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(F)(F)F.CCCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1.CN(C)C(=O)c1cccc(Nc2c(NC(C)(C)C)c(=O)c2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(NC(c3ccccc3)c3ccco3)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-(tert-butylamino)-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-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1,1,1-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[furan-2-yl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-hydroxy-N,N-dimethyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxopyridine-2-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 GCWWIXSBBKTOEU-JALYSHNBSA-N. The full InChI is InChI=1S/C25H29N5O4.C24H21N3O5.C22H25N3O4S.C21H23N3O4S.2C17H18F3N3O4.C17H22N4O5.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;1-22(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;1-4-7-13(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;1-8(7-17(18,19)20)21-11-12(15(26)14(11)25)22-10-6-4-5-9(13(10)24)16(27)23(2)3;1-4-10(17(18,19)20)22-12-11(14(25)15(12)26)21-9-7-5-6-8(13(9)24)16(27)23(2)3;1-8(2)9(3)18-13-14(16(24)15(13)23)19-12-7-10(22)6-11(21(12)26)17(25)20(4)5;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;3-13,18,25-26,28H,1-2H3;6-11,20,23-24,26H,1-5H3;5-6,8-11,13,22-23,25H,4,7H2,1-3H3;4-6,8,21-22,24H,7H2,1-3H3;5-7,10,21-22,24H,4H2,1-3H3;6-9,18-19,26H,1-5H3;6-8,18-19,21H,1-5H3/t16-;;20-;;;;9-;/m0.0...0./s1.
What are the key properties of 3-[[2-(tert-butylamino)-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-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1,1,1-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[furan-2-yl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-hydroxy-N,N-dimethyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxopyridine-2-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-[[(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-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1,1,1-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[furan-2-yl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-hydroxy-N,N-dimethyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxopyridine-2-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 3200.45 g/mol, XLogP of 19.52, 50 rotatable bonds, 24 hydrogen bond donors, and 55 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-[[(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-(1-thiophen-2-ylbutylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(1,1,1-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[furan-2-yl(phenyl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-hydroxy-N,N-dimethyl-6-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-4-oxopyridine-2-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 158217968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158217968 — identifiers, structure, computed properties (public domain)
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