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;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

C156H166FN21O31 — CID 161410212

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;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(pyrrolidine-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.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)N(C)C)c2O)c(=O)c1=O)c1cccc(F)c1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCCC3)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCOCC3)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(N)=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/C24H25N3O5.C24H25N3O4.C24H27N3O4.C23H23N3O6.C22H22FN3O4.C20H19N3O4.C19H25N3O4/c1-2-17(15-7-4-3-5-8-15)25-19-20(23(30)22(19)29)26-18-10-6-9-16(21(18)28)24(31)27-11-13-32-14-12-27;1-2-17(15-9-4-3-5-10-15)25-19-20(23(30)22(19)29)26-18-12-8-11-16(21(18)28)24(31)27-13-6-7-14-27;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;1-4-14(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;1-4-15(12-7-5-8-13(23)11-12)24-17-18(21(29)20(17)28)25-16-10-6-9-14(19(16)27)22(30)26(2)3;1-2-13(11-7-4-3-5-8-11)22-15-16(19(26)18(15)25)23-14-10-6-9-12(17(14)24)20(21)27;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/h3-10,17,25-26,28H,2,11-14H2,1H3;3-5,8-12,17,25-26,28H,2,6-7,13-14H2,1H3;6-14,17,25-26,28H,5H2,1-4H3;5-10,14,24-25,27H,4,11H2,1-3H3;5-11,15,24-25,27H,4H2,1-3H3;3-10,13,22-24H,2H2,1H3,(H2,21,27);7-10,20-21,23H,1-6H3/t3*17-;;15-;13-;10-/m111.110/s1
InChIKeyVVJCSSQGVYOTLJ-MPHJVIKOSA-N
MW2850.16 g/mol
LogP20.61
Rot. Bonds48

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;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(pyrrolidine-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;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 161410212) has the molecular formula C156H166FN21O31 and a molecular weight of 2850.16 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;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(pyrrolidine-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;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID161410212
Molecular FormulaC156H166FN21O31
Molecular Weight2850.16 g/mol
Exact Mass2848.20
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;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(pyrrolidine-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.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)N(C)C)c2O)c(=O)c1=O)c1cccc(F)c1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCCC3)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCOCC3)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(N)=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/C24H25N3O5.C24H25N3O4.C24H27N3O4.C23H23N3O6.C22H22FN3O4.C20H19N3O4.C19H25N3O4/c1-2-17(15-7-4-3-5-8-15)25-19-20(23(30)22(19)29)26-18-10-6-9-16(21(18)28)24(31)27-11-13-32-14-12-27;1-2-17(15-9-4-3-5-10-15)25-19-20(23(30)22(19)29)26-18-12-8-11-16(21(18)28)24(31)27-13-6-7-14-27;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;1-4-14(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;1-4-15(12-7-5-8-13(23)11-12)24-17-18(21(29)20(17)28)25-16-10-6-9-14(19(16)27)22(30)26(2)3;1-2-13(11-7-4-3-5-8-11)22-15-16(19(26)18(15)25)23-14-10-6-9-12(17(14)24)20(21)27;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/h3-10,17,25-26,28H,2,11-14H2,1H3;3-5,8-12,17,25-26,28H,2,6-7,13-14H2,1H3;6-14,17,25-26,28H,5H2,1-4H3;5-10,14,24-25,27H,4,11H2,1-3H3;5-11,15,24-25,27H,4H2,1-3H3;3-10,13,22-24H,2H2,1H3,(H2,21,27);7-10,20-21,23H,1-6H3/t3*17-;;15-;13-;10-/m111.110/s1
InChIKeyVVJCSSQGVYOTLJ-MPHJVIKOSA-N
XLogP20.61
TPSA741.65 Ų
H-Bond Donors22
H-Bond Acceptors45
Rotatable Bonds48
Heavy Atoms209
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002850.16
LogP ≤ 520.61
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

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;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(pyrrolidine-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;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(pyrrolidine-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;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (CID 161410212) 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;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(pyrrolidine-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;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(pyrrolidine-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;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(pyrrolidine-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.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)N(C)C)c2O)c(=O)c1=O)c1cccc(F)c1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCCC3)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCOCC3)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(N)=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;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is VVJCSSQGVYOTLJ-MPHJVIKOSA-N. The full InChI is InChI=1S/C24H25N3O5.C24H25N3O4.C24H27N3O4.C23H23N3O6.C22H22FN3O4.C20H19N3O4.C19H25N3O4/c1-2-17(15-7-4-3-5-8-15)25-19-20(23(30)22(19)29)26-18-10-6-9-16(21(18)28)24(31)27-11-13-32-14-12-27;1-2-17(15-9-4-3-5-10-15)25-19-20(23(30)22(19)29)26-18-12-8-11-16(21(18)28)24(31)27-13-6-7-14-27;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;1-4-14(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;1-4-15(12-7-5-8-13(23)11-12)24-17-18(21(29)20(17)28)25-16-10-6-9-14(19(16)27)22(30)26(2)3;1-2-13(11-7-4-3-5-8-11)22-15-16(19(26)18(15)25)23-14-10-6-9-12(17(14)24)20(21)27;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/h3-10,17,25-26,28H,2,11-14H2,1H3;3-5,8-12,17,25-26,28H,2,6-7,13-14H2,1H3;6-14,17,25-26,28H,5H2,1-4H3;5-10,14,24-25,27H,4,11H2,1-3H3;5-11,15,24-25,27H,4H2,1-3H3;3-10,13,22-24H,2H2,1H3,(H2,21,27);7-10,20-21,23H,1-6H3/t3*17-;;15-;13-;10-/m111.110/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;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(pyrrolidine-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;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 2850.16 g/mol, XLogP of 20.61, 48 rotatable bonds, 22 hydrogen bond donors, and 45 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;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methyl-N-propan-2-ylbenzamide;3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 161410212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).