2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid;3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione

C152H141Cl3F3N21O32 — CID 161295021

IUPAC2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid;3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione
SMILESCCC(Nc1c(Nc2c(F)ccc3c2C(=O)N[C@H]3C)c(=O)c1=O)c1ccc(C)o1.CCC(Nc1c(Nc2c(OC)ccc3c2C(=O)NC3)c(=O)c1=O)c1ccc(C)o1.CCC(Nc1c(Nc2ccc(Cl)c3c2C(=O)N(c2cc(OC)ccc2C(=O)O)C3)c(=O)c1=O)c1ccc(C)o1.CCC(Nc1c(Nc2ccc(Cl)c3c2C(=O)NC3)c(=O)c1=O)c1ccc(C)o1.CC[C@@H](Nc1c(Nc2c(F)ccc3c2C(=O)NC3)c(=O)c1=O)c1ccc(C)o1.Cc1ccc(C(Nc2c(Nc3c(Cl)ccc4c3C(=O)NC4)c(=O)c2=O)C(C)C)o1.Cc1ccc(C(Nc2c(Nc3c(F)ccc4c3C(=O)NC4)c(=O)c2=O)C(C)C)o1
InChIInChI=1S/C28H24ClN3O7.C21H20ClN3O4.2C21H20FN3O4.C21H21N3O5.C20H18ClN3O4.C20H18FN3O4/c1-4-18(21-10-5-13(2)39-21)30-23-24(26(34)25(23)33)31-19-9-8-17(29)16-12-32(27(35)22(16)19)20-11-14(38-3)6-7-15(20)28(36)37;2*1-9(2)15(13-7-4-10(3)29-13)24-17-18(20(27)19(17)26)25-16-12(22)6-5-11-8-23-21(28)14(11)16;1-4-13(14-8-5-9(2)29-14)24-17-18(20(27)19(17)26)25-16-12(22)7-6-11-10(3)23-21(28)15(11)16;1-4-12(13-7-5-10(2)29-13)23-17-18(20(26)19(17)25)24-16-14(28-3)8-6-11-9-22-21(27)15(11)16;1-3-12(14-7-4-9(2)28-14)23-16-17(19(26)18(16)25)24-13-6-5-11(21)10-8-22-20(27)15(10)13;1-3-12(13-7-4-9(2)28-13)23-16-17(19(26)18(16)25)24-15-11(21)6-5-10-8-22-20(27)14(10)15/h5-11,18,30-31H,4,12H2,1-3H3,(H,36,37);2*4-7,9,15,24-25H,8H2,1-3H3,(H,23,28);5-8,10,13,24-25H,4H2,1-3H3,(H,23,28);5-8,12,23-24H,4,9H2,1-3H3,(H,22,27);2*4-7,12,23-24H,3,8H2,1-2H3,(H,22,27)/t;;;10-,13?;;;12-/m...0..1/s1
InChIKeyVGVZQEAGEBLGCY-MSORMXDMSA-N
MW2937.27 g/mol
LogP24.20
Rot. Bonds46

About 2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid;3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione

2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid;3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione (PubChem CID 161295021) has the molecular formula C152H141Cl3F3N21O32 and a molecular weight of 2937.27 g/mol. Its IUPAC name is 2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid;3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid;3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione
PubChem CID161295021
Molecular FormulaC152H141Cl3F3N21O32
Molecular Weight2937.27 g/mol
Exact Mass2933.91
IUPAC Name2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid;3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione
SMILESCCC(Nc1c(Nc2c(F)ccc3c2C(=O)N[C@H]3C)c(=O)c1=O)c1ccc(C)o1.CCC(Nc1c(Nc2c(OC)ccc3c2C(=O)NC3)c(=O)c1=O)c1ccc(C)o1.CCC(Nc1c(Nc2ccc(Cl)c3c2C(=O)N(c2cc(OC)ccc2C(=O)O)C3)c(=O)c1=O)c1ccc(C)o1.CCC(Nc1c(Nc2ccc(Cl)c3c2C(=O)NC3)c(=O)c1=O)c1ccc(C)o1.CC[C@@H](Nc1c(Nc2c(F)ccc3c2C(=O)NC3)c(=O)c1=O)c1ccc(C)o1.Cc1ccc(C(Nc2c(Nc3c(Cl)ccc4c3C(=O)NC4)c(=O)c2=O)C(C)C)o1.Cc1ccc(C(Nc2c(Nc3c(F)ccc4c3C(=O)NC4)c(=O)c2=O)C(C)C)o1
InChIInChI=1S/C28H24ClN3O7.C21H20ClN3O4.2C21H20FN3O4.C21H21N3O5.C20H18ClN3O4.C20H18FN3O4/c1-4-18(21-10-5-13(2)39-21)30-23-24(26(34)25(23)33)31-19-9-8-17(29)16-12-32(27(35)22(16)19)20-11-14(38-3)6-7-15(20)28(36)37;2*1-9(2)15(13-7-4-10(3)29-13)24-17-18(20(27)19(17)26)25-16-12(22)6-5-11-8-23-21(28)14(11)16;1-4-13(14-8-5-9(2)29-14)24-17-18(20(27)19(17)26)25-16-12(22)7-6-11-10(3)23-21(28)15(11)16;1-4-12(13-7-5-10(2)29-13)23-17-18(20(26)19(17)25)24-16-14(28-3)8-6-11-9-22-21(27)15(11)16;1-3-12(14-7-4-9(2)28-14)23-16-17(19(26)18(16)25)24-13-6-5-11(21)10-8-22-20(27)15(10)13;1-3-12(13-7-4-9(2)28-13)23-16-17(19(26)18(16)25)24-15-11(21)6-5-10-8-22-20(27)14(10)15/h5-11,18,30-31H,4,12H2,1-3H3,(H,36,37);2*4-7,9,15,24-25H,8H2,1-3H3,(H,23,28);5-8,10,13,24-25H,4H2,1-3H3,(H,23,28);5-8,12,23-24H,4,9H2,1-3H3,(H,22,27);2*4-7,12,23-24H,3,8H2,1-2H3,(H,22,27)/t;;;10-,13?;;;12-/m...0..1/s1
InChIKeyVGVZQEAGEBLGCY-MSORMXDMSA-N
XLogP24.20
TPSA750.05 Ų
H-Bond Donors21
H-Bond Acceptors45
Rotatable Bonds46
Heavy Atoms211
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002937.27
LogP ≤ 524.20
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze 2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid;3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid;3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid;3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione (CID 161295021) is 2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid;3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid;3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid;3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione is CCC(Nc1c(Nc2c(F)ccc3c2C(=O)N[C@H]3C)c(=O)c1=O)c1ccc(C)o1.CCC(Nc1c(Nc2c(OC)ccc3c2C(=O)NC3)c(=O)c1=O)c1ccc(C)o1.CCC(Nc1c(Nc2ccc(Cl)c3c2C(=O)N(c2cc(OC)ccc2C(=O)O)C3)c(=O)c1=O)c1ccc(C)o1.CCC(Nc1c(Nc2ccc(Cl)c3c2C(=O)NC3)c(=O)c1=O)c1ccc(C)o1.CC[C@@H](Nc1c(Nc2c(F)ccc3c2C(=O)NC3)c(=O)c1=O)c1ccc(C)o1.Cc1ccc(C(Nc2c(Nc3c(Cl)ccc4c3C(=O)NC4)c(=O)c2=O)C(C)C)o1.Cc1ccc(C(Nc2c(Nc3c(F)ccc4c3C(=O)NC4)c(=O)c2=O)C(C)C)o1.
What is the InChIKey of 2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid;3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is VGVZQEAGEBLGCY-MSORMXDMSA-N. The full InChI is InChI=1S/C28H24ClN3O7.C21H20ClN3O4.2C21H20FN3O4.C21H21N3O5.C20H18ClN3O4.C20H18FN3O4/c1-4-18(21-10-5-13(2)39-21)30-23-24(26(34)25(23)33)31-19-9-8-17(29)16-12-32(27(35)22(16)19)20-11-14(38-3)6-7-15(20)28(36)37;2*1-9(2)15(13-7-4-10(3)29-13)24-17-18(20(27)19(17)26)25-16-12(22)6-5-11-8-23-21(28)14(11)16;1-4-13(14-8-5-9(2)29-14)24-17-18(20(27)19(17)26)25-16-12(22)7-6-11-10(3)23-21(28)15(11)16;1-4-12(13-7-5-10(2)29-13)23-17-18(20(26)19(17)25)24-16-14(28-3)8-6-11-9-22-21(27)15(11)16;1-3-12(14-7-4-9(2)28-14)23-16-17(19(26)18(16)25)24-13-6-5-11(21)10-8-22-20(27)15(10)13;1-3-12(13-7-4-9(2)28-13)23-16-17(19(26)18(16)25)24-15-11(21)6-5-10-8-22-20(27)14(10)15/h5-11,18,30-31H,4,12H2,1-3H3,(H,36,37);2*4-7,9,15,24-25H,8H2,1-3H3,(H,23,28);5-8,10,13,24-25H,4H2,1-3H3,(H,23,28);5-8,12,23-24H,4,9H2,1-3H3,(H,22,27);2*4-7,12,23-24H,3,8H2,1-2H3,(H,22,27)/t;;;10-,13?;;;12-/m...0..1/s1.
What are the key properties of 2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid;3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione?
2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid;3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 2937.27 g/mol, XLogP of 24.20, 46 rotatable bonds, 21 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-4-[[2-[1-(5-methylfuran-2-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]-4-methoxybenzoic acid;3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione;3-[(5-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 161295021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).