C172H205N15O36 — CID 159975204
[(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[3-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]carbamoyloxymethyl]phenyl]-3-(4-methoxy-3-methylphenyl)propyl] (2S)-1-[(2S)-2-(4-methoxy-3,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-3-(4-methoxy-3-methylphenyl)-1-[2-[2-[[5-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3-methoxy-4,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 159975204) has the molecular formula C172H205N15O36 and a molecular weight of 3058.60 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[3-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]carbamoyloxymethyl]phenyl]-3-(4-methoxy-3-methylphenyl)propyl] (2S)-1-[(2S)-2-(4-methoxy-3,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-3-(4-methoxy-3-methylphenyl)-1-[2-[2-[[5-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3-methoxy-4,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate.
| Compound Name | [(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[3-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]carbamoyloxymethyl]phenyl]-3-(4-methoxy-3-methylphenyl)propyl] (2S)-1-[(2S)-2-(4-methoxy-3,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-3-(4-methoxy-3-methylphenyl)-1-[2-[2-[[5-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3-methoxy-4,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate |
|---|---|
| PubChem CID | 159975204 |
| Molecular Formula | C172H205N15O36 |
| Molecular Weight | 3058.60 g/mol |
| Exact Mass | 3056.47 |
| IUPAC Name | [(1R)-3-(3,4-dimethylphenyl)-1-[2-[2-[3-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-1-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]carbamoyloxymethyl]phenyl]-3-(4-methoxy-3-methylphenyl)propyl] (2S)-1-[(2S)-2-(4-methoxy-3,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate;[(1R)-3-(4-methoxy-3-methylphenyl)-1-[2-[2-[[5-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-5-oxopentyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3-methoxy-4,5-dimethylphenyl)butanoyl]piperidine-2-carboxylate |
| SMILES | C=C1CCC(N2C(=O)c3cccc(NC(=O)CCCCNC(=O)COc4ccccc4[C@@H](CCc4ccc(OC)c(C)c4)OC(=O)[C@@H]4CCCCN4C(=O)[C@@H](CC)c4cc(C)c(C)c(OC)c4)c3C2=O)C(=O)N1.CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(C)c(C)c1)c1ccccc1OCC(=O)NCCCOCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)c1cc(C)c(OC)c(OC)c1.CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(C)c1)c1ccc(COC(=O)NCCCCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1)c1cc(C)c(OC)c(C)c1 |
| InChI | InChI=1S/C59H71N5O14.C57H67N5O11.C56H67N5O11/c1-7-41(40-32-38(4)54(74-6)49(33-40)73-5)56(69)63-28-11-10-17-45(63)59(72)78-47(24-22-39-21-20-36(2)37(3)31-39)42-15-8-9-18-46(42)76-34-51(66)60-26-13-29-75-30-14-27-61-52(67)35-77-48-19-12-16-43-53(48)58(71)64(57(43)70)44-23-25-50(65)62-55(44)68;1-8-40(39-31-34(2)37(5)49(32-39)71-7)54(66)61-29-14-12-19-45(61)57(69)73-48(27-24-38-23-26-46(70-6)35(3)30-38)41-16-9-10-20-47(41)72-33-51(64)58-28-13-11-21-50(63)60-43-18-15-17-42-52(43)56(68)62(55(42)67)44-25-22-36(4)59-53(44)65;1-7-41(40-30-35(3)51(70-6)36(4)31-40)53(65)60-28-11-9-15-46(60)55(67)72-48(25-20-37-19-24-47(69-5)34(2)29-37)39-21-17-38(18-22-39)33-71-56(68)57-27-10-8-16-49(62)58-44-14-12-13-42-43(44)32-61(54(42)66)45-23-26-50(63)59-52(45)64/h8-9,12,15-16,18-21,31-33,41,44-45,47H,7,10-11,13-14,17,22-30,34-35H2,1-6H3,(H,60,66)(H,61,67)(H,62,65,68);9-10,15-18,20,23,26,30-32,40,44-45,48H,4,8,11-14,19,21-22,24-25,27-29,33H2,1-3,5-7H3,(H,58,64)(H,59,65)(H,60,63);12-14,17-19,21-22,24,29-31,41,45-46,48H,7-11,15-16,20,23,25-28,32-33H2,1-6H3,(H,57,68)(H,58,62)(H,59,63,64)/t41-,44?,45-,47+;40-,44?,45-,48+;41-,45?,46-,48+/m000/s1 |
| InChIKey | OFBHJEPBWRPTDJ-QRPOUMBGSA-N |
| XLogP | 22.64 |
| TPSA | 632.47 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 67 |
| Heavy Atoms | 223 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3058.60 |
| LogP ≤ 5 | 22.64 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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