C118H140Cl3N9O21S — CID 90873137
N-[3-[[1-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3,3-dimethyl-2-oxobutyl]amino]-4-chlorophenyl]-2-(2,4-dimethylphenoxy)butanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-chlorobenzoate;(4-phenylmethoxyphenyl) 4-[1-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzenesulfinate (PubChem CID 90873137) has the molecular formula C118H140Cl3N9O21S and a molecular weight of 2158.89 g/mol. Its IUPAC name is N-[3-[[1-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3,3-dimethyl-2-oxobutyl]amino]-4-chlorophenyl]-2-(2,4-dimethylphenoxy)butanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-chlorobenzoate;(4-phenylmethoxyphenyl) 4-[1-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzenesulfinate.
| Compound Name | N-[3-[[1-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3,3-dimethyl-2-oxobutyl]amino]-4-chlorophenyl]-2-(2,4-dimethylphenoxy)butanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-chlorobenzoate;(4-phenylmethoxyphenyl) 4-[1-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzenesulfinate |
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| PubChem CID | 90873137 |
| Molecular Formula | C118H140Cl3N9O21S |
| Molecular Weight | 2158.89 g/mol |
| Exact Mass | 2155.90 |
| IUPAC Name | N-[3-[[1-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3,3-dimethyl-2-oxobutyl]amino]-4-chlorophenyl]-2-(2,4-dimethylphenoxy)butanamide;dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-chlorobenzoate;(4-phenylmethoxyphenyl) 4-[1-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzenesulfinate |
| SMILES | CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)C(OCC)N(Cc3ccccc3)C2=O)c1.CCOC1C(=O)N(C(Nc2cc(NC(=O)C(CC)Oc3ccc(C)cc3C)ccc2Cl)C(=O)C(C)(C)C)C(=O)N1Cc1ccccc1.Cc1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)C(Oc3ccc(S(=O)Oc4ccc(OCc5ccccc5)cc4)cc3)C(=O)C(C)(C)C)c2)c(C)c1 |
| InChI | InChI=1S/C44H45ClN2O8S.C38H52ClN3O7.C36H43ClN4O6/c1-29-13-24-39(30(2)26-29)52-25-9-12-40(48)46-32-14-23-37(45)38(27-32)47-43(50)41(42(49)44(3,4)5)54-34-19-21-36(22-20-34)56(51)55-35-17-15-33(16-18-35)53-28-31-10-7-6-8-11-31;1-6-8-9-10-11-12-13-14-15-19-24-49-36(46)28-22-23-29(39)30(25-28)40-33(44)31(32(43)38(3,4)5)42-34(45)35(48-7-2)41(37(42)47)26-27-20-17-16-18-21-27;1-8-28(47-29-18-15-22(3)19-23(29)4)32(43)38-25-16-17-26(37)27(20-25)39-31(30(42)36(5,6)7)41-33(44)34(46-9-2)40(35(41)45)21-24-13-11-10-12-14-24/h6-8,10-11,13-24,26-27,41H,9,12,25,28H2,1-5H3,(H,46,48)(H,47,50);16-18,20-23,25,31,35H,6-15,19,24,26H2,1-5H3,(H,40,44);10-20,28,31,34,39H,8-9,21H2,1-7H3,(H,38,43) |
| InChIKey | KBVOUOUZPIOJIK-UHFFFAOYSA-N |
| XLogP | 24.54 |
| TPSA | 368.86 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 152 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2158.89 |
| LogP ≤ 5 | 24.54 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'} |
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