3-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-(furan-2-carbonyl)piperazine-2-carboxylic acid;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-methylsulfonylpiperazine-2-carboxylic acid;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

C162H165F3N24O38S2 — CID 158177274

IUPAC3-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-(furan-2-carbonyl)piperazine-2-carboxylic acid;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-methylsulfonylpiperazine-2-carboxylic acid;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
SMILESCC(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(=O)c4ccco4)CC3C(=O)O)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C)CC3)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(S(C)(=O)=O)CC3C(=O)O)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
InChIInChI=1S/C30H28N4O8.C26H28N4O8S.C25H28N4O4.C23H25N3O4.C20H21N3O5.C19H16F3N3O4S.C19H19N3O5/c1-2-19(17-8-4-3-5-9-17)31-23-24(27(37)26(23)36)32-20-11-6-10-18(25(20)35)28(38)34-14-13-33(16-21(34)30(40)41)29(39)22-12-7-15-42-22;1-3-17(15-8-5-4-6-9-15)27-20-21(24(33)23(20)32)28-18-11-7-10-16(22(18)31)25(34)30-13-12-29(39(2,37)38)14-19(30)26(35)36;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/h3-12,15,19,21,31-32,35H,2,13-14,16H2,1H3,(H,40,41);4-11,17,19,27-28,31H,3,12-14H2,1-2H3,(H,35,36);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/t19-,21?;17-,19?;18-;15-;;;/m1111.../s1
InChIKeyFYDOHUNZRYRIHX-ALRGOLNSSA-N
MW3177.36 g/mol
LogP17.95
Rot. Bonds52

About 3-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-(furan-2-carbonyl)piperazine-2-carboxylic acid;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-methylsulfonylpiperazine-2-carboxylic acid;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-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-(furan-2-carbonyl)piperazine-2-carboxylic acid;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-methylsulfonylpiperazine-2-carboxylic acid;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 (PubChem CID 158177274) has the molecular formula C162H165F3N24O38S2 and a molecular weight of 3177.36 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;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-(furan-2-carbonyl)piperazine-2-carboxylic acid;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-methylsulfonylpiperazine-2-carboxylic acid;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.

Molecular Properties

Compound Name3-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-(furan-2-carbonyl)piperazine-2-carboxylic acid;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-methylsulfonylpiperazine-2-carboxylic acid;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
PubChem CID158177274
Molecular FormulaC162H165F3N24O38S2
Molecular Weight3177.36 g/mol
Exact Mass3175.11
IUPAC Name3-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-(furan-2-carbonyl)piperazine-2-carboxylic acid;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-methylsulfonylpiperazine-2-carboxylic acid;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
SMILESCC(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(=O)c4ccco4)CC3C(=O)O)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C)CC3)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(S(C)(=O)=O)CC3C(=O)O)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
InChIInChI=1S/C30H28N4O8.C26H28N4O8S.C25H28N4O4.C23H25N3O4.C20H21N3O5.C19H16F3N3O4S.C19H19N3O5/c1-2-19(17-8-4-3-5-9-17)31-23-24(27(37)26(23)36)32-20-11-6-10-18(25(20)35)28(38)34-14-13-33(16-21(34)30(40)41)29(39)22-12-7-15-42-22;1-3-17(15-8-5-4-6-9-15)27-20-21(24(33)23(20)32)28-18-11-7-10-16(22(18)31)25(34)30-13-12-29(39(2,37)38)14-19(30)26(35)36;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/h3-12,15,19,21,31-32,35H,2,13-14,16H2,1H3,(H,40,41);4-11,17,19,27-28,31H,3,12-14H2,1-2H3,(H,35,36);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/t19-,21?;17-,19?;18-;15-;;;/m1111.../s1
InChIKeyFYDOHUNZRYRIHX-ALRGOLNSSA-N
XLogP17.95
TPSA866.13 Ų
H-Bond Donors23
H-Bond Acceptors52
Rotatable Bonds52
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003177.36
LogP ≤ 517.95
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

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

Analyze 3-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-(furan-2-carbonyl)piperazine-2-carboxylic acid;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-methylsulfonylpiperazine-2-carboxylic acid;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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-(furan-2-carbonyl)piperazine-2-carboxylic acid;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-methylsulfonylpiperazine-2-carboxylic acid;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?
The IUPAC name of 3-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-(furan-2-carbonyl)piperazine-2-carboxylic acid;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-methylsulfonylpiperazine-2-carboxylic acid;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 (CID 158177274) is 3-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-(furan-2-carbonyl)piperazine-2-carboxylic acid;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-methylsulfonylpiperazine-2-carboxylic acid;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.
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;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-(furan-2-carbonyl)piperazine-2-carboxylic acid;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-methylsulfonylpiperazine-2-carboxylic acid;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?
The canonical SMILES for 3-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-(furan-2-carbonyl)piperazine-2-carboxylic acid;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-methylsulfonylpiperazine-2-carboxylic acid;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 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(=O)c4ccco4)CC3C(=O)O)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C)CC3)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(S(C)(=O)=O)CC3C(=O)O)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;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-(furan-2-carbonyl)piperazine-2-carboxylic acid;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-methylsulfonylpiperazine-2-carboxylic acid;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?
The InChIKey is FYDOHUNZRYRIHX-ALRGOLNSSA-N. The full InChI is InChI=1S/C30H28N4O8.C26H28N4O8S.C25H28N4O4.C23H25N3O4.C20H21N3O5.C19H16F3N3O4S.C19H19N3O5/c1-2-19(17-8-4-3-5-9-17)31-23-24(27(37)26(23)36)32-20-11-6-10-18(25(20)35)28(38)34-14-13-33(16-21(34)30(40)41)29(39)22-12-7-15-42-22;1-3-17(15-8-5-4-6-9-15)27-20-21(24(33)23(20)32)28-18-11-7-10-16(22(18)31)25(34)30-13-12-29(39(2,37)38)14-19(30)26(35)36;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/h3-12,15,19,21,31-32,35H,2,13-14,16H2,1H3,(H,40,41);4-11,17,19,27-28,31H,3,12-14H2,1-2H3,(H,35,36);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/t19-,21?;17-,19?;18-;15-;;;/m1111.../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;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-(furan-2-carbonyl)piperazine-2-carboxylic acid;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-methylsulfonylpiperazine-2-carboxylic acid;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-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-(furan-2-carbonyl)piperazine-2-carboxylic acid;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-methylsulfonylpiperazine-2-carboxylic acid;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 has a molecular weight of 3177.36 g/mol, XLogP of 17.95, 52 rotatable bonds, 23 hydrogen bond donors, and 52 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;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-(furan-2-carbonyl)piperazine-2-carboxylic acid;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-methylsulfonylpiperazine-2-carboxylic acid;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 is sourced from PubChem (CID 158177274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).