C128H198N6O62S4 — CID 159540851
1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate;2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate;2-prop-2-enoyloxyethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate;2-prop-2-enoyloxyethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate;2-prop-2-enoyloxyethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 159540851) has the molecular formula C128H198N6O62S4 and a molecular weight of 2941.24 g/mol. Its IUPAC name is 1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate;2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate;2-prop-2-enoyloxyethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate;2-prop-2-enoyloxyethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate;2-prop-2-enoyloxyethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate.
| Compound Name | 1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate;2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate;2-prop-2-enoyloxyethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate;2-prop-2-enoyloxyethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate;2-prop-2-enoyloxyethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate |
|---|---|
| PubChem CID | 159540851 |
| Molecular Formula | C128H198N6O62S4 |
| Molecular Weight | 2941.24 g/mol |
| Exact Mass | 2939.14 |
| IUPAC Name | 1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate;2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate;2-(2-methylprop-2-enoyloxy)ethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate;2-prop-2-enoyloxyethyl 4-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-4-oxobutanoate;2-prop-2-enoyloxyethyl 4-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate;2-prop-2-enoyloxyethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate |
| SMILES | C=C(C)C(=O)OCCOC(=O)CCC(=O)NCC(=O)OC(C)COC.C=C(C)C(=O)OCCOC(=O)CCC(=O)NCC(=O)OC(C)CSCC.C=C(C)C(=O)OCCOC(=O)CCC(=O)NCC(=O)OCCSCC.C=C(C)C(=O)OCCOC(=O)CCC(=O)OCCC(=O)OC(C)COC.C=CC(=O)OCCOC(=O)CCC(=O)NCC(=O)OC(C)COC.C=CC(=O)OCCOC(=O)CCC(=O)NCC(=O)OC(C)CSCC.C=CC(=O)OCCOC(=O)CCC(=O)NCC(=O)OCCSCC.C=CC(=O)OCCOC(=O)CCC(=O)OCCC(=O)OC(C)COC |
| InChI | InChI=1S/C17H27NO7S.C17H26O9.C16H25NO8.2C16H25NO7S.C16H24O9.C15H23NO8.C15H23NO7S/c1-5-26-11-13(4)25-16(21)10-18-14(19)6-7-15(20)23-8-9-24-17(22)12(2)3;1-12(2)17(21)25-10-9-24-15(19)6-5-14(18)23-8-7-16(20)26-13(3)11-22-4;1-11(2)16(21)24-8-7-23-14(19)6-5-13(18)17-9-15(20)25-12(3)10-22-4;1-4-25-10-9-23-15(20)11-17-13(18)5-6-14(19)22-7-8-24-16(21)12(2)3;1-4-14(19)22-8-9-23-15(20)7-6-13(18)17-10-16(21)24-12(3)11-25-5-2;1-4-13(17)23-9-10-24-15(19)6-5-14(18)22-8-7-16(20)25-12(2)11-21-3;1-4-13(18)22-7-8-23-14(19)6-5-12(17)16-9-15(20)24-11(2)10-21-3;1-3-13(18)21-7-8-22-14(19)6-5-12(17)16-11-15(20)23-9-10-24-4-2/h13H,2,5-11H2,1,3-4H3,(H,18,19);13H,1,5-11H2,2-4H3;12H,1,5-10H2,2-4H3,(H,17,18);2,4-11H2,1,3H3,(H,17,18);4,12H,1,5-11H2,2-3H3,(H,17,18);4,12H,1,5-11H2,2-3H3;4,11H,1,5-10H2,2-3H3,(H,16,17);3H,1,4-11H2,2H3,(H,16,17) |
| InChIKey | MEENLVKJRNCJHR-UHFFFAOYSA-N |
| XLogP | 4.71 |
| TPSA | 895.32 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 66 |
| Rotatable Bonds | 102 |
| Heavy Atoms | 200 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2941.24 |
| LogP ≤ 5 | 4.71 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 66 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|