4-[4-(4-bromophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;bis((1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid);(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid

C216H175BrCl9N9O40S — CID 158564125

IUPAC4-[4-(4-bromophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;bis((1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid);(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid
SMILESCCN(CC)C(=O)c1cccc(CCC(CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c1.Cc1ccc2c(c1)C(=O)N(CCC(CC(=O)c1ccc(-c3ccc(Cl)cc3)cc1)C(=O)O)C2=O.O=C(CC(CCN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1.O=C(CC(CCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccc(-c2ccc(Br)cc2)cc1.O=C(CC(CCN1C(=O)c2ccncc2C1=O)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1.O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1C(=O)c1ccc(-c2ccc(Cl)cc2)cc1.O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1C(=O)c1ccc(-c2ccc(Cl)cc2)cc1.O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3S2(=O)=O)CC[C@@H]1C(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H30ClNO4.2C28H22ClNO5.C27H22ClNO6S.C27H22ClNO5.C26H20BrNO5.C26H18Cl3NO5.C25H19ClN2O5/c1-3-31(4-2)28(33)24-7-5-6-20(18-24)8-9-25(29(34)35)19-27(32)23-12-10-21(11-13-23)22-14-16-26(30)17-15-22;2*29-20-12-9-17(10-13-20)16-5-7-18(8-6-16)25(31)23-14-11-19(24(23)28(34)35)15-30-26(32)21-3-1-2-4-22(21)27(30)33;28-20-12-9-17(10-13-20)16-5-7-18(8-6-16)25(30)22-14-11-19(24(22)27(32)33)15-29-26(31)21-3-1-2-4-23(21)36(29,34)35;1-16-2-11-22-23(14-16)26(32)29(25(22)31)13-12-20(27(33)34)15-24(30)19-5-3-17(4-6-19)18-7-9-21(28)10-8-18;27-20-11-9-17(10-12-20)16-5-7-18(8-6-16)23(29)15-19(26(32)33)13-14-28-24(30)21-3-1-2-4-22(21)25(28)31;27-18-7-5-15(6-8-18)14-1-3-16(4-2-14)23(31)11-17(26(34)35)9-10-30-24(32)19-12-21(28)22(29)13-20(19)25(30)33;26-19-7-5-16(6-8-19)15-1-3-17(4-2-15)22(29)13-18(25(32)33)10-12-28-23(30)20-9-11-27-14-21(20)24(28)31/h5-7,10-18,25H,3-4,8-9,19H2,1-2H3,(H,34,35);2*1-10,12-13,19,23-24H,11,14-15H2,(H,34,35);1-10,12-13,19,22,24H,11,14-15H2,(H,32,33);2-11,14,20H,12-13,15H2,1H3,(H,33,34);1-12,19H,13-15H2,(H,32,33);1-8,12-13,17H,9-11H2,(H,34,35);1-9,11,14,18H,10,12-13H2,(H,32,33)/t;2*19-,23-,24-;19-,22-,24-;;;;/m.000..../s1
InChIKeyHRGJRDFFYRZFAR-IDAVAQTMSA-N
MW3967.85 g/mol
LogP42.57
Rot. Bonds61

About 4-[4-(4-bromophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;bis((1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid);(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid

4-[4-(4-bromophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;bis((1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid);(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid (PubChem CID 158564125) has the molecular formula C216H175BrCl9N9O40S and a molecular weight of 3967.85 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;bis((1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid);(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;bis((1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid);(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid
PubChem CID158564125
Molecular FormulaC216H175BrCl9N9O40S
Molecular Weight3967.85 g/mol
Exact Mass3959.80
IUPAC Name4-[4-(4-bromophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;bis((1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid);(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid
SMILESCCN(CC)C(=O)c1cccc(CCC(CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c1.Cc1ccc2c(c1)C(=O)N(CCC(CC(=O)c1ccc(-c3ccc(Cl)cc3)cc1)C(=O)O)C2=O.O=C(CC(CCN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1.O=C(CC(CCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccc(-c2ccc(Br)cc2)cc1.O=C(CC(CCN1C(=O)c2ccncc2C1=O)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1.O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1C(=O)c1ccc(-c2ccc(Cl)cc2)cc1.O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1C(=O)c1ccc(-c2ccc(Cl)cc2)cc1.O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3S2(=O)=O)CC[C@@H]1C(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H30ClNO4.2C28H22ClNO5.C27H22ClNO6S.C27H22ClNO5.C26H20BrNO5.C26H18Cl3NO5.C25H19ClN2O5/c1-3-31(4-2)28(33)24-7-5-6-20(18-24)8-9-25(29(34)35)19-27(32)23-12-10-21(11-13-23)22-14-16-26(30)17-15-22;2*29-20-12-9-17(10-13-20)16-5-7-18(8-6-16)25(31)23-14-11-19(24(23)28(34)35)15-30-26(32)21-3-1-2-4-22(21)27(30)33;28-20-12-9-17(10-13-20)16-5-7-18(8-6-16)25(30)22-14-11-19(24(22)27(32)33)15-29-26(31)21-3-1-2-4-23(21)36(29,34)35;1-16-2-11-22-23(14-16)26(32)29(25(22)31)13-12-20(27(33)34)15-24(30)19-5-3-17(4-6-19)18-7-9-21(28)10-8-18;27-20-11-9-17(10-12-20)16-5-7-18(8-6-16)23(29)15-19(26(32)33)13-14-28-24(30)21-3-1-2-4-22(21)25(28)31;27-18-7-5-15(6-8-18)14-1-3-16(4-2-14)23(31)11-17(26(34)35)9-10-30-24(32)19-12-21(28)22(29)13-20(19)25(30)33;26-19-7-5-16(6-8-19)15-1-3-17(4-2-15)22(29)13-18(25(32)33)10-12-28-23(30)20-9-11-27-14-21(20)24(28)31/h5-7,10-18,25H,3-4,8-9,19H2,1-2H3,(H,34,35);2*1-10,12-13,19,23-24H,11,14-15H2,(H,34,35);1-10,12-13,19,22,24H,11,14-15H2,(H,32,33);2-11,14,20H,12-13,15H2,1H3,(H,33,34);1-12,19H,13-15H2,(H,32,33);1-8,12-13,17H,9-11H2,(H,34,35);1-9,11,14,18H,10,12-13H2,(H,32,33)/t;2*19-,23-,24-;19-,22-,24-;;;;/m.000..../s1
InChIKeyHRGJRDFFYRZFAR-IDAVAQTMSA-N
XLogP42.57
TPSA746.89 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds61
Heavy Atoms276
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003967.85
LogP ≤ 542.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

Analyze 4-[4-(4-bromophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;bis((1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid);(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;bis((1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid);(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(4-bromophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;bis((1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid);(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid (CID 158564125) is 4-[4-(4-bromophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;bis((1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid);(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(4-bromophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;bis((1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid);(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(4-bromophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;bis((1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid);(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid is CCN(CC)C(=O)c1cccc(CCC(CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c1.Cc1ccc2c(c1)C(=O)N(CCC(CC(=O)c1ccc(-c3ccc(Cl)cc3)cc1)C(=O)O)C2=O.O=C(CC(CCN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1.O=C(CC(CCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccc(-c2ccc(Br)cc2)cc1.O=C(CC(CCN1C(=O)c2ccncc2C1=O)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1.O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1C(=O)c1ccc(-c2ccc(Cl)cc2)cc1.O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1C(=O)c1ccc(-c2ccc(Cl)cc2)cc1.O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3S2(=O)=O)CC[C@@H]1C(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[4-(4-bromophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;bis((1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid);(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid?
The InChIKey is HRGJRDFFYRZFAR-IDAVAQTMSA-N. The full InChI is InChI=1S/C29H30ClNO4.2C28H22ClNO5.C27H22ClNO6S.C27H22ClNO5.C26H20BrNO5.C26H18Cl3NO5.C25H19ClN2O5/c1-3-31(4-2)28(33)24-7-5-6-20(18-24)8-9-25(29(34)35)19-27(32)23-12-10-21(11-13-23)22-14-16-26(30)17-15-22;2*29-20-12-9-17(10-13-20)16-5-7-18(8-6-16)25(31)23-14-11-19(24(23)28(34)35)15-30-26(32)21-3-1-2-4-22(21)27(30)33;28-20-12-9-17(10-13-20)16-5-7-18(8-6-16)25(30)22-14-11-19(24(22)27(32)33)15-29-26(31)21-3-1-2-4-23(21)36(29,34)35;1-16-2-11-22-23(14-16)26(32)29(25(22)31)13-12-20(27(33)34)15-24(30)19-5-3-17(4-6-19)18-7-9-21(28)10-8-18;27-20-11-9-17(10-12-20)16-5-7-18(8-6-16)23(29)15-19(26(32)33)13-14-28-24(30)21-3-1-2-4-22(21)25(28)31;27-18-7-5-15(6-8-18)14-1-3-16(4-2-14)23(31)11-17(26(34)35)9-10-30-24(32)19-12-21(28)22(29)13-20(19)25(30)33;26-19-7-5-16(6-8-19)15-1-3-17(4-2-15)22(29)13-18(25(32)33)10-12-28-23(30)20-9-11-27-14-21(20)24(28)31/h5-7,10-18,25H,3-4,8-9,19H2,1-2H3,(H,34,35);2*1-10,12-13,19,23-24H,11,14-15H2,(H,34,35);1-10,12-13,19,22,24H,11,14-15H2,(H,32,33);2-11,14,20H,12-13,15H2,1H3,(H,33,34);1-12,19H,13-15H2,(H,32,33);1-8,12-13,17H,9-11H2,(H,34,35);1-9,11,14,18H,10,12-13H2,(H,32,33)/t;2*19-,23-,24-;19-,22-,24-;;;;/m.000..../s1.
What are the key properties of 4-[4-(4-bromophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;bis((1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid);(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid?
4-[4-(4-bromophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;bis((1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid);(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid has a molecular weight of 3967.85 g/mol, XLogP of 42.57, 61 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;bis((1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid);(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid is sourced from PubChem (CID 158564125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).