4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid;3-[[3,4-dioxo-2-(pentan-3-ylamino)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-methylsulfonylpiperazine-2-carboxylic acid;3-[[3,4-dioxo-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-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

C173H186F3N27O37S — CID 160842798

IUPAC4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid;3-[[3,4-dioxo-2-(pentan-3-ylamino)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-methylsulfonylpiperazine-2-carboxylic acid;3-[[3,4-dioxo-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-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(CC)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)c1ccc(OC)cc1.CC[C@@H](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)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
InChIInChI=1S/C30H29N5O5.C28H31N5O7.C26H28N4O8S.C25H28N4O4.C23H22F3N3O4.C23H25N3O5.C18H23N3O4/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;1-4-15(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;1-5-16(13-9-11-14(31-4)12-10-13)24-18-19(22(29)21(18)28)25-17-8-6-7-15(20(17)27)23(30)26(2)3;1-5-10(6-2)19-13-14(17(24)16(13)23)20-12-9-7-8-11(15(12)22)18(25)21(3)4/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;5-11,15,27-28,30H,4H2,1-3H3;6-12,16,24-25,27H,5H2,1-4H3;7-10,19-20,22H,5-6H2,1-4H3/t21-;18-,20?;17-,19?;18-;15-;;/m11111../s1
InChIKeySIGFBDYJPSJZDF-MYSHSPDKSA-N
MW3324.60 g/mol
LogP18.68
Rot. Bonds54

About 4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid;3-[[3,4-dioxo-2-(pentan-3-ylamino)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-methylsulfonylpiperazine-2-carboxylic acid;3-[[3,4-dioxo-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-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

4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid;3-[[3,4-dioxo-2-(pentan-3-ylamino)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-methylsulfonylpiperazine-2-carboxylic acid;3-[[3,4-dioxo-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-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 160842798) has the molecular formula C173H186F3N27O37S and a molecular weight of 3324.60 g/mol. Its IUPAC name is 4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid;3-[[3,4-dioxo-2-(pentan-3-ylamino)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-methylsulfonylpiperazine-2-carboxylic acid;3-[[3,4-dioxo-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-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 Name4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid;3-[[3,4-dioxo-2-(pentan-3-ylamino)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-methylsulfonylpiperazine-2-carboxylic acid;3-[[3,4-dioxo-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-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 CID160842798
Molecular FormulaC173H186F3N27O37S
Molecular Weight3324.60 g/mol
Exact Mass3322.32
IUPAC Name4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid;3-[[3,4-dioxo-2-(pentan-3-ylamino)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-methylsulfonylpiperazine-2-carboxylic acid;3-[[3,4-dioxo-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-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(CC)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)c1ccc(OC)cc1.CC[C@@H](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)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
InChIInChI=1S/C30H29N5O5.C28H31N5O7.C26H28N4O8S.C25H28N4O4.C23H22F3N3O4.C23H25N3O5.C18H23N3O4/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;1-4-15(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;1-5-16(13-9-11-14(31-4)12-10-13)24-18-19(22(29)21(18)28)25-17-8-6-7-15(20(17)27)23(30)26(2)3;1-5-10(6-2)19-13-14(17(24)16(13)23)20-12-9-7-8-11(15(12)22)18(25)21(3)4/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;5-11,15,27-28,30H,4H2,1-3H3;6-12,16,24-25,27H,5H2,1-4H3;7-10,19-20,22H,5-6H2,1-4H3/t21-;18-,20?;17-,19?;18-;15-;;/m11111../s1
InChIKeySIGFBDYJPSJZDF-MYSHSPDKSA-N
XLogP18.68
TPSA872.38 Ų
H-Bond Donors23
H-Bond Acceptors51
Rotatable Bonds54
Heavy Atoms241
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003324.60
LogP ≤ 518.68
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

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

Analyze 4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid;3-[[3,4-dioxo-2-(pentan-3-ylamino)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-methylsulfonylpiperazine-2-carboxylic acid;3-[[3,4-dioxo-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-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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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid;3-[[3,4-dioxo-2-(pentan-3-ylamino)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-methylsulfonylpiperazine-2-carboxylic acid;3-[[3,4-dioxo-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-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 4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid;3-[[3,4-dioxo-2-(pentan-3-ylamino)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-methylsulfonylpiperazine-2-carboxylic acid;3-[[3,4-dioxo-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-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 160842798) is 4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid;3-[[3,4-dioxo-2-(pentan-3-ylamino)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-methylsulfonylpiperazine-2-carboxylic acid;3-[[3,4-dioxo-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-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 4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid;3-[[3,4-dioxo-2-(pentan-3-ylamino)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-methylsulfonylpiperazine-2-carboxylic acid;3-[[3,4-dioxo-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-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 4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid;3-[[3,4-dioxo-2-(pentan-3-ylamino)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-methylsulfonylpiperazine-2-carboxylic acid;3-[[3,4-dioxo-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-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(CC)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)c1ccc(OC)cc1.CC[C@@H](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)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.
What is the InChIKey of 4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid;3-[[3,4-dioxo-2-(pentan-3-ylamino)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-methylsulfonylpiperazine-2-carboxylic acid;3-[[3,4-dioxo-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-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 SIGFBDYJPSJZDF-MYSHSPDKSA-N. The full InChI is InChI=1S/C30H29N5O5.C28H31N5O7.C26H28N4O8S.C25H28N4O4.C23H22F3N3O4.C23H25N3O5.C18H23N3O4/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;1-4-15(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;1-5-16(13-9-11-14(31-4)12-10-13)24-18-19(22(29)21(18)28)25-17-8-6-7-15(20(17)27)23(30)26(2)3;1-5-10(6-2)19-13-14(17(24)16(13)23)20-12-9-7-8-11(15(12)22)18(25)21(3)4/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;5-11,15,27-28,30H,4H2,1-3H3;6-12,16,24-25,27H,5H2,1-4H3;7-10,19-20,22H,5-6H2,1-4H3/t21-;18-,20?;17-,19?;18-;15-;;/m11111../s1.
What are the key properties of 4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid;3-[[3,4-dioxo-2-(pentan-3-ylamino)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-methylsulfonylpiperazine-2-carboxylic acid;3-[[3,4-dioxo-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-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?
4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid;3-[[3,4-dioxo-2-(pentan-3-ylamino)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-methylsulfonylpiperazine-2-carboxylic acid;3-[[3,4-dioxo-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-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 3324.60 g/mol, XLogP of 18.68, 54 rotatable bonds, 23 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid;3-[[3,4-dioxo-2-(pentan-3-ylamino)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-methylsulfonylpiperazine-2-carboxylic acid;3-[[3,4-dioxo-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-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 160842798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).