C123H153N15O35 — CID 157433077
benzyl 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-3-oxo-3-[(2-oxo-1,3-dihydroindol-5-yl)amino]propanoate;butyl 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-3-oxo-3-[(2-oxo-1,3-dihydroindol-5-yl)amino]propanoate;dodecyl 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-3-oxo-3-[(2-oxo-1,3-dihydroindol-5-yl)amino]propanoate;ethyl 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-3-oxo-3-[(2-oxo-1,3-dihydroindol-5-yl)amino]propanoate;octyl 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-3-oxo-3-[(2-oxo-1,3-dihydroindol-5-yl)amino]propanoate (PubChem CID 157433077) has the molecular formula C123H153N15O35 and a molecular weight of 2401.65 g/mol. Its IUPAC name is benzyl 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-3-oxo-3-[(2-oxo-1,3-dihydroindol-5-yl)amino]propanoate;butyl 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-3-oxo-3-[(2-oxo-1,3-dihydroindol-5-yl)amino]propanoate;dodecyl 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-3-oxo-3-[(2-oxo-1,3-dihydroindol-5-yl)amino]propanoate;ethyl 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-3-oxo-3-[(2-oxo-1,3-dihydroindol-5-yl)amino]propanoate;octyl 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-3-oxo-3-[(2-oxo-1,3-dihydroindol-5-yl)amino]propanoate.
| Compound Name | benzyl 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-3-oxo-3-[(2-oxo-1,3-dihydroindol-5-yl)amino]propanoate;butyl 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-3-oxo-3-[(2-oxo-1,3-dihydroindol-5-yl)amino]propanoate;dodecyl 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-3-oxo-3-[(2-oxo-1,3-dihydroindol-5-yl)amino]propanoate;ethyl 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-3-oxo-3-[(2-oxo-1,3-dihydroindol-5-yl)amino]propanoate;octyl 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-3-oxo-3-[(2-oxo-1,3-dihydroindol-5-yl)amino]propanoate |
|---|---|
| PubChem CID | 157433077 |
| Molecular Formula | C123H153N15O35 |
| Molecular Weight | 2401.65 g/mol |
| Exact Mass | 2400.07 |
| IUPAC Name | benzyl 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-3-oxo-3-[(2-oxo-1,3-dihydroindol-5-yl)amino]propanoate;butyl 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-3-oxo-3-[(2-oxo-1,3-dihydroindol-5-yl)amino]propanoate;dodecyl 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-3-oxo-3-[(2-oxo-1,3-dihydroindol-5-yl)amino]propanoate;ethyl 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-3-oxo-3-[(2-oxo-1,3-dihydroindol-5-yl)amino]propanoate;octyl 2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-3-oxo-3-[(2-oxo-1,3-dihydroindol-5-yl)amino]propanoate |
| SMILES | C=C(C)C(=O)OCCNC(=O)C(C(=O)Nc1ccc2c(c1)CC(=O)N2)C(=O)OCC.C=C(C)C(=O)OCCNC(=O)C(C(=O)Nc1ccc2c(c1)CC(=O)N2)C(=O)OCCCC.C=C(C)C(=O)OCCNC(=O)C(C(=O)Nc1ccc2c(c1)CC(=O)N2)C(=O)OCCCCCCCC.C=C(C)C(=O)OCCNC(=O)C(C(=O)Nc1ccc2c(c1)CC(=O)N2)C(=O)OCCCCCCCCCCCC.C=C(C)C(=O)OCCNC(=O)C(C(=O)Nc1ccc2c(c1)CC(=O)N2)C(=O)OCc1ccccc1 |
| InChI | InChI=1S/C30H43N3O7.C26H35N3O7.C25H25N3O7.C22H27N3O7.C20H23N3O7/c1-4-5-6-7-8-9-10-11-12-13-17-39-30(38)26(27(35)31-16-18-40-29(37)21(2)3)28(36)32-23-14-15-24-22(19-23)20-25(34)33-24;1-4-5-6-7-8-9-13-35-26(34)22(23(31)27-12-14-36-25(33)17(2)3)24(32)28-19-10-11-20-18(15-19)16-21(30)29-20;1-15(2)24(32)34-11-10-26-22(30)21(25(33)35-14-16-6-4-3-5-7-16)23(31)27-18-8-9-19-17(12-18)13-20(29)28-19;1-4-5-9-31-22(30)18(19(27)23-8-10-32-21(29)13(2)3)20(28)24-15-6-7-16-14(11-15)12-17(26)25-16;1-4-29-20(28)16(17(25)21-7-8-30-19(27)11(2)3)18(26)22-13-5-6-14-12(9-13)10-15(24)23-14/h14-15,19,26H,2,4-13,16-18,20H2,1,3H3,(H,31,35)(H,32,36)(H,33,34);10-11,15,22H,2,4-9,12-14,16H2,1,3H3,(H,27,31)(H,28,32)(H,29,30);3-9,12,21H,1,10-11,13-14H2,2H3,(H,26,30)(H,27,31)(H,28,29);6-7,11,18H,2,4-5,8-10,12H2,1,3H3,(H,23,27)(H,24,28)(H,25,26);5-6,9,16H,2,4,7-8,10H2,1,3H3,(H,21,25)(H,22,26)(H,23,24) |
| InChIKey | BQTWLKGYXOTCGS-UHFFFAOYSA-N |
| XLogP | 10.87 |
| TPSA | 699.50 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 64 |
| Heavy Atoms | 173 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2401.65 |
| LogP ≤ 5 | 10.87 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|