C146H161Cl3F12N15O36P5 — CID 158135099
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid;[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphinic acid;(2S,4R)-1-[2-(3-acetyl-6-diethoxyphosphoryl-5-fluoroindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-5-fluoro-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid (PubChem CID 158135099) has the molecular formula C146H161Cl3F12N15O36P5 and a molecular weight of 3191.17 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid;[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphinic acid;(2S,4R)-1-[2-(3-acetyl-6-diethoxyphosphoryl-5-fluoroindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-5-fluoro-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid.
| Compound Name | [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid;[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphinic acid;(2S,4R)-1-[2-(3-acetyl-6-diethoxyphosphoryl-5-fluoroindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-5-fluoro-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid |
|---|---|
| PubChem CID | 158135099 |
| Molecular Formula | C146H161Cl3F12N15O36P5 |
| Molecular Weight | 3191.17 g/mol |
| Exact Mass | 3187.88 |
| IUPAC Name | [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid;[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphinic acid;(2S,4R)-1-[2-(3-acetyl-6-diethoxyphosphoryl-5-fluoroindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-5-fluoro-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid |
| SMILES | CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(C)c2F)c2cc(P(=O)(O)O)c(F)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(O)OCOC(=O)C(C)(C)C)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)ccc12.CCOP(=O)(O)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.CCOP(=O)(OCC)c1cc2c(cc1F)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cccc(C)c1F |
| InChI | InChI=1S/C36H43ClF2N3O10P.C30H33ClF2N3O8P.C29H33F3N3O6P.C26H27ClF2N3O6P.C25H25F3N3O6P/c1-21(43)26-17-41(18-30(44)42-16-23(38)13-29(42)32(45)40-15-22-9-8-10-27(37)31(22)39)28-14-24(11-12-25(26)28)53(48,51-19-49-33(46)35(2,3)4)52-20-50-34(47)36(5,6)7;1-17(37)22-14-35(24-11-20(8-9-21(22)24)45(41,42)44-16-43-29(40)30(2,3)4)15-26(38)36-13-19(32)10-25(36)28(39)34-12-18-6-5-7-23(31)27(18)33;1-5-40-42(39,41-6-2)26-12-24-21(11-23(26)31)22(18(4)36)15-34(24)16-27(37)35-14-20(30)10-25(35)29(38)33-13-19-9-7-8-17(3)28(19)32;1-3-38-39(36,37)18-7-8-19-20(15(2)33)13-31(22(19)10-18)14-24(34)32-12-17(28)9-23(32)26(35)30-11-16-5-4-6-21(27)25(16)29;1-13-4-3-5-15(24(13)28)9-29-25(34)21-6-16(26)10-31(21)23(33)12-30-11-18(14(2)32)17-7-19(27)22(8-20(17)30)38(35,36)37/h8-12,14,17,23,29H,13,15-16,18-20H2,1-7H3,(H,40,45);5-9,11,14,19,25H,10,12-13,15-16H2,1-4H3,(H,34,39)(H,41,42);7-9,11-12,15,20,25H,5-6,10,13-14,16H2,1-4H3,(H,33,38);4-8,10,13,17,23H,3,9,11-12,14H2,1-2H3,(H,30,35)(H,36,37);3-5,7-8,11,16,21H,6,9-10,12H2,1-2H3,(H,29,34)(H2,35,36,37)/t23-,29+;19-,25+;20-,25+;17-,23+;16-,21+/m11111/s1 |
| InChIKey | FTGFRNXKGOXNDB-MDABSUNCSA-N |
| XLogP | 20.91 |
| TPSA | 657.60 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 217 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3191.17 |
| LogP ≤ 5 | 20.91 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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