C101H143N7O43 — CID 157094674
4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2R)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-but-2-enedioate (PubChem CID 157094674) has the molecular formula C101H143N7O43 and a molecular weight of 2143.26 g/mol. Its IUPAC name is 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2R)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-but-2-enedioate.
| Compound Name | 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2R)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-but-2-enedioate |
|---|---|
| PubChem CID | 157094674 |
| Molecular Formula | C101H143N7O43 |
| Molecular Weight | 2143.26 g/mol |
| Exact Mass | 2141.92 |
| IUPAC Name | 4-O-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[benzyl-(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2R)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-1-(diethylamino)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;4-O-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-but-2-enedioate |
| SMILES | CCN(CC)C(=O)[C@@H](C)OC(=O)/C=C/C(=O)OC.CCN(CC)C(=O)[C@H](C)OC(=O)/C=C/C(=O)OC.CCOC(=O)CN(C)C(=O)C(C)OC(=O)/C=C/C(=O)OC.CCOC(=O)CN(Cc1ccccc1)C(=O)C(C)OC(=O)/C=C/C(=O)OC.CCOC(=O)CN(Cc1ccccc1)C(=O)COC(=O)/C=C/C(=O)OC.COC(=O)/C=C/C(=O)O[C@@H](C)C(=O)N1CCCCC1.COCCN(CCOC)C(=O)[C@H](C)OC(=O)/C=C/C(=O)OC |
| InChI | InChI=1S/C19H23NO7.C18H21NO7.C14H23NO7.C13H19NO7.C13H19NO5.2C12H19NO5/c1-4-26-18(23)13-20(12-15-8-6-5-7-9-15)19(24)14(2)27-17(22)11-10-16(21)25-3;1-3-25-18(23)12-19(11-14-7-5-4-6-8-14)15(20)13-26-17(22)10-9-16(21)24-2;1-11(22-13(17)6-5-12(16)21-4)14(18)15(7-9-19-2)8-10-20-3;1-5-20-12(17)8-14(3)13(18)9(2)21-11(16)7-6-10(15)19-4;1-10(13(17)14-8-4-3-5-9-14)19-12(16)7-6-11(15)18-2;2*1-5-13(6-2)12(16)9(3)18-11(15)8-7-10(14)17-4/h5-11,14H,4,12-13H2,1-3H3;4-10H,3,11-13H2,1-2H3;5-6,11H,7-10H2,1-4H3;6-7,9H,5,8H2,1-4H3;6-7,10H,3-5,8-9H2,1-2H3;2*7-9H,5-6H2,1-4H3/b11-10+;10-9+;6-5+;2*7-6+;2*8-7+/t;;11-;;10-;2*9-/m..0.010/s1 |
| InChIKey | AFBKBOVPXKEDSW-KBJPVAFVSA-N |
| XLogP | 3.22 |
| TPSA | 607.73 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 51 |
| Heavy Atoms | 151 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2143.26 |
| LogP ≤ 5 | 3.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 43 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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