3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]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-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[3,4-dioxo-2-[1-[3-(trifluoromethyl)phenyl]propylamino]cyclobuten-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-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

C198H213F3N30O42S — CID 161302510

IUPAC3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]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-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[3,4-dioxo-2-[1-[3-(trifluoromethyl)phenyl]propylamino]cyclobuten-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-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc2c(c1)OCO2.CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccc(C(F)(F)F)c1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C(C)C)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C(=O)N(C)C)CC3C(=O)O)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C(=O)c4ccccn4)CC3)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.C[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C30H29N5O5.C28H31N5O7.C26H28N4O8S.C25H28N4O4.C24H27N3O4.C23H22F3N3O4.C23H23N3O6.C19H25N3O4/c1-2-21(19-9-4-3-5-10-19)32-24-25(28(38)27(24)37)33-22-13-8-11-20(26(22)36)29(39)34-15-17-35(18-16-34)30(40)23-12-6-7-14-31-23;1-4-18(16-9-6-5-7-10-16)29-21-22(25(36)24(21)35)30-19-12-8-11-17(23(19)34)26(37)33-14-13-32(28(40)31(2)3)15-20(33)27(38)39;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;1-5-17(15-10-7-6-8-11-15)25-19-20(23(30)22(19)29)26-18-13-9-12-16(21(18)28)24(31)27(4)14(2)3;1-4-15(12-7-5-8-13(11-12)23(24,25)26)27-17-18(21(32)20(17)31)28-16-10-6-9-14(19(16)30)22(33)29(2)3;1-4-14(12-8-9-16-17(10-12)32-11-31-16)24-18-19(22(29)21(18)28)25-15-7-5-6-13(20(15)27)23(30)26(2)3;1-10(19(2,3)4)20-13-14(17(25)16(13)24)21-12-9-7-8-11(15(12)23)18(26)22(5)6/h3-14,21,32-33,36H,2,15-18H2,1H3;5-12,18,20,29-30,34H,4,13-15H2,1-3H3,(H,38,39);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;6-14,17,25-26,28H,5H2,1-4H3;5-11,15,27-28,30H,4H2,1-3H3;5-10,14,24-25,27H,4,11H2,1-3H3;7-10,20-21,23H,1-6H3/t21-;18-,20?;17-,19?;18-;17-;;;10-/m11111..0/s1
InChIKeyVHUQPUUZBYPJIO-KFOUWCJDSA-N
MW3774.11 g/mol
LogP22.42
Rot. Bonds59

About 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]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-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[3,4-dioxo-2-[1-[3-(trifluoromethyl)phenyl]propylamino]cyclobuten-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-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]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-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[3,4-dioxo-2-[1-[3-(trifluoromethyl)phenyl]propylamino]cyclobuten-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-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 161302510) has the molecular formula C198H213F3N30O42S and a molecular weight of 3774.11 g/mol. Its IUPAC name is 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]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-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[3,4-dioxo-2-[1-[3-(trifluoromethyl)phenyl]propylamino]cyclobuten-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-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]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-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[3,4-dioxo-2-[1-[3-(trifluoromethyl)phenyl]propylamino]cyclobuten-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-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID161302510
Molecular FormulaC198H213F3N30O42S
Molecular Weight3774.11 g/mol
Exact Mass3771.51
IUPAC Name3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]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-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[3,4-dioxo-2-[1-[3-(trifluoromethyl)phenyl]propylamino]cyclobuten-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-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc2c(c1)OCO2.CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccc(C(F)(F)F)c1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C(C)C)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C(=O)N(C)C)CC3C(=O)O)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C(=O)c4ccccn4)CC3)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.C[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C30H29N5O5.C28H31N5O7.C26H28N4O8S.C25H28N4O4.C24H27N3O4.C23H22F3N3O4.C23H23N3O6.C19H25N3O4/c1-2-21(19-9-4-3-5-10-19)32-24-25(28(38)27(24)37)33-22-13-8-11-20(26(22)36)29(39)34-15-17-35(18-16-34)30(40)23-12-6-7-14-31-23;1-4-18(16-9-6-5-7-10-16)29-21-22(25(36)24(21)35)30-19-12-8-11-17(23(19)34)26(37)33-14-13-32(28(40)31(2)3)15-20(33)27(38)39;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;1-5-17(15-10-7-6-8-11-15)25-19-20(23(30)22(19)29)26-18-13-9-12-16(21(18)28)24(31)27(4)14(2)3;1-4-15(12-7-5-8-13(11-12)23(24,25)26)27-17-18(21(32)20(17)31)28-16-10-6-9-14(19(16)30)22(33)29(2)3;1-4-14(12-8-9-16-17(10-12)32-11-31-16)24-18-19(22(29)21(18)28)25-15-7-5-6-13(20(15)27)23(30)26(2)3;1-10(19(2,3)4)20-13-14(17(25)16(13)24)21-12-9-7-8-11(15(12)23)18(26)22(5)6/h3-14,21,32-33,36H,2,15-18H2,1H3;5-12,18,20,29-30,34H,4,13-15H2,1-3H3,(H,38,39);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;6-14,17,25-26,28H,5H2,1-4H3;5-11,15,27-28,30H,4H2,1-3H3;5-10,14,24-25,27H,4,11H2,1-3H3;7-10,20-21,23H,1-6H3/t21-;18-,20?;17-,19?;18-;17-;;;10-/m11111..0/s1
InChIKeyVHUQPUUZBYPJIO-KFOUWCJDSA-N
XLogP22.42
TPSA980.35 Ų
H-Bond Donors26
H-Bond Acceptors58
Rotatable Bonds59
Heavy Atoms274
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003774.11
LogP ≤ 522.42
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1058

Analyze 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]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-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[3,4-dioxo-2-[1-[3-(trifluoromethyl)phenyl]propylamino]cyclobuten-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-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]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-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[3,4-dioxo-2-[1-[3-(trifluoromethyl)phenyl]propylamino]cyclobuten-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-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]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-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[3,4-dioxo-2-[1-[3-(trifluoromethyl)phenyl]propylamino]cyclobuten-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-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (CID 161302510) is 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]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-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[3,4-dioxo-2-[1-[3-(trifluoromethyl)phenyl]propylamino]cyclobuten-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-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]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-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[3,4-dioxo-2-[1-[3-(trifluoromethyl)phenyl]propylamino]cyclobuten-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-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]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-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[3,4-dioxo-2-[1-[3-(trifluoromethyl)phenyl]propylamino]cyclobuten-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-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc2c(c1)OCO2.CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccc(C(F)(F)F)c1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C(C)C)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C(=O)N(C)C)CC3C(=O)O)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C(=O)c4ccccn4)CC3)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.C[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(C)(C)C.
What is the InChIKey of 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]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-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[3,4-dioxo-2-[1-[3-(trifluoromethyl)phenyl]propylamino]cyclobuten-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-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is VHUQPUUZBYPJIO-KFOUWCJDSA-N. The full InChI is InChI=1S/C30H29N5O5.C28H31N5O7.C26H28N4O8S.C25H28N4O4.C24H27N3O4.C23H22F3N3O4.C23H23N3O6.C19H25N3O4/c1-2-21(19-9-4-3-5-10-19)32-24-25(28(38)27(24)37)33-22-13-8-11-20(26(22)36)29(39)34-15-17-35(18-16-34)30(40)23-12-6-7-14-31-23;1-4-18(16-9-6-5-7-10-16)29-21-22(25(36)24(21)35)30-19-12-8-11-17(23(19)34)26(37)33-14-13-32(28(40)31(2)3)15-20(33)27(38)39;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;1-5-17(15-10-7-6-8-11-15)25-19-20(23(30)22(19)29)26-18-13-9-12-16(21(18)28)24(31)27(4)14(2)3;1-4-15(12-7-5-8-13(11-12)23(24,25)26)27-17-18(21(32)20(17)31)28-16-10-6-9-14(19(16)30)22(33)29(2)3;1-4-14(12-8-9-16-17(10-12)32-11-31-16)24-18-19(22(29)21(18)28)25-15-7-5-6-13(20(15)27)23(30)26(2)3;1-10(19(2,3)4)20-13-14(17(25)16(13)24)21-12-9-7-8-11(15(12)23)18(26)22(5)6/h3-14,21,32-33,36H,2,15-18H2,1H3;5-12,18,20,29-30,34H,4,13-15H2,1-3H3,(H,38,39);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;6-14,17,25-26,28H,5H2,1-4H3;5-11,15,27-28,30H,4H2,1-3H3;5-10,14,24-25,27H,4,11H2,1-3H3;7-10,20-21,23H,1-6H3/t21-;18-,20?;17-,19?;18-;17-;;;10-/m11111..0/s1.
What are the key properties of 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]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-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[3,4-dioxo-2-[1-[3-(trifluoromethyl)phenyl]propylamino]cyclobuten-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-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]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-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[3,4-dioxo-2-[1-[3-(trifluoromethyl)phenyl]propylamino]cyclobuten-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-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 3774.11 g/mol, XLogP of 22.42, 59 rotatable bonds, 26 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]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-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[3,4-dioxo-2-[1-[3-(trifluoromethyl)phenyl]propylamino]cyclobuten-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-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 161302510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).