C114H124ClN21O45 — CID 159680153
2-(7-amino-3-oxo-1H-isoindol-2-yl)-2-methylpentanedioic acid;methyl 5-amino-4-(7-amino-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl 5-amino-4-(7-chloro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl 5-amino-4-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)-5-oxopentanoate;methyl 5-amino-4-methyl-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;bis(methyl 5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate);2-methyl-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanedioic acid (PubChem CID 159680153) has the molecular formula C114H124ClN21O45 and a molecular weight of 2543.80 g/mol. Its IUPAC name is 2-(7-amino-3-oxo-1H-isoindol-2-yl)-2-methylpentanedioic acid;methyl 5-amino-4-(7-amino-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl 5-amino-4-(7-chloro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl 5-amino-4-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)-5-oxopentanoate;methyl 5-amino-4-methyl-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;bis(methyl 5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate);2-methyl-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanedioic acid.
| Compound Name | 2-(7-amino-3-oxo-1H-isoindol-2-yl)-2-methylpentanedioic acid;methyl 5-amino-4-(7-amino-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl 5-amino-4-(7-chloro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl 5-amino-4-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)-5-oxopentanoate;methyl 5-amino-4-methyl-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;bis(methyl 5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate);2-methyl-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanedioic acid |
|---|---|
| PubChem CID | 159680153 |
| Molecular Formula | C114H124ClN21O45 |
| Molecular Weight | 2543.80 g/mol |
| Exact Mass | 2541.77 |
| IUPAC Name | 2-(7-amino-3-oxo-1H-isoindol-2-yl)-2-methylpentanedioic acid;methyl 5-amino-4-(7-amino-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl 5-amino-4-(7-chloro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;methyl 5-amino-4-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)-5-oxopentanoate;methyl 5-amino-4-methyl-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;bis(methyl 5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate);2-methyl-2-(7-nitro-3-oxo-1H-isoindol-2-yl)pentanedioic acid |
| SMILES | CC(CCC(=O)O)(C(=O)O)N1Cc2c(N)cccc2C1=O.CC(CCC(=O)O)(C(=O)O)N1Cc2c(cccc2[N+](=O)[O-])C1=O.COC(=O)CCC(C(N)=O)N1Cc2c(Cl)cccc2C1=O.COC(=O)CCC(C(N)=O)N1Cc2c(N)cccc2C1=O.COC(=O)CCC(C(N)=O)N1Cc2c(cccc2[N+](=O)[O-])C1=O.COC(=O)CCC(C(N)=O)N1Cc2c(cccc2[N+](=O)[O-])C1=O.COC(=O)CCC(C)(C(N)=O)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.COC(=O)CCC(C)(C(N)=O)N1Cc2c(cccc2[N+](=O)[O-])C1=O |
| InChI | InChI=1S/C15H15N3O7.C15H17N3O6.C14H15ClN2O4.2C14H15N3O6.C14H17N3O4.C14H14N2O7.C14H16N2O5/c1-15(14(16)22,7-6-10(19)25-2)17-12(20)8-4-3-5-9(18(23)24)11(8)13(17)21;1-15(14(16)21,7-6-12(19)24-2)17-8-10-9(13(17)20)4-3-5-11(10)18(22)23;1-21-12(18)6-5-11(13(16)19)17-7-9-8(14(17)20)3-2-4-10(9)15;2*1-23-12(18)6-5-11(13(15)19)16-7-9-8(14(16)20)3-2-4-10(9)17(21)22;1-21-12(18)6-5-11(13(16)19)17-7-9-8(14(17)20)3-2-4-10(9)15;1-14(13(20)21,6-5-11(17)18)15-7-9-8(12(15)19)3-2-4-10(9)16(22)23;1-14(13(20)21,6-5-11(17)18)16-7-9-8(12(16)19)3-2-4-10(9)15/h3-5H,6-7H2,1-2H3,(H2,16,22);3-5H,6-8H2,1-2H3,(H2,16,21);2-4,11H,5-7H2,1H3,(H2,16,19);2*2-4,11H,5-7H2,1H3,(H2,15,19);2-4,11H,5-7,15H2,1H3,(H2,16,19);2-4H,5-7H2,1H3,(H,17,18)(H,20,21);2-4H,5-7,15H2,1H3,(H,17,18)(H,20,21) |
| InChIKey | MVCKSXXATNAPRP-UHFFFAOYSA-N |
| XLogP | 5.18 |
| TPSA | 1012.83 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 181 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2543.80 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 43 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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