C106H127Br2Cl4F6N9O28P5S2+ — CID 158934181
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-ethylphosphinic acid;(2S,4R)-1-[2-[3-acetyl-6-[[ethoxy(ethyl)phosphoryl]methoxy]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;4-bromobenzenesulfonyl chloride;ethoxy-ethyl-oxophosphanium;[ethoxy(ethyl)phosphoryl]methanol;[ethoxy(ethyl)phosphoryl]methyl 4-bromobenzenesulfonate (PubChem CID 158934181) has the molecular formula C106H127Br2Cl4F6N9O28P5S2+ and a molecular weight of 2609.83 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]oxymethyl-ethylphosphinic acid;(2S,4R)-1-[2-[3-acetyl-6-[[ethoxy(ethyl)phosphoryl]methoxy]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;4-bromobenzenesulfonyl chloride;ethoxy-ethyl-oxophosphanium;[ethoxy(ethyl)phosphoryl]methanol;[ethoxy(ethyl)phosphoryl]methyl 4-bromobenzenesulfonate.
| Compound Name | [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-ethylphosphinic acid;(2S,4R)-1-[2-[3-acetyl-6-[[ethoxy(ethyl)phosphoryl]methoxy]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;4-bromobenzenesulfonyl chloride;ethoxy-ethyl-oxophosphanium;[ethoxy(ethyl)phosphoryl]methanol;[ethoxy(ethyl)phosphoryl]methyl 4-bromobenzenesulfonate |
|---|---|
| PubChem CID | 158934181 |
| Molecular Formula | C106H127Br2Cl4F6N9O28P5S2+ |
| Molecular Weight | 2609.83 g/mol |
| Exact Mass | 2604.39 |
| IUPAC Name | [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-ethylphosphinic acid;(2S,4R)-1-[2-[3-acetyl-6-[[ethoxy(ethyl)phosphoryl]methoxy]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-hydroxyindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;4-bromobenzenesulfonyl chloride;ethoxy-ethyl-oxophosphanium;[ethoxy(ethyl)phosphoryl]methanol;[ethoxy(ethyl)phosphoryl]methyl 4-bromobenzenesulfonate |
| SMILES | CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(O)ccc12.CCOP(=O)(CC)CO.CCOP(=O)(CC)COS(=O)(=O)c1ccc(Br)cc1.CCOP(=O)(CC)COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.CCO[P+](=O)CC.CCP(=O)(O)COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.O=S(=O)(Cl)c1ccc(Br)cc1 |
| InChI | InChI=1S/C29H33ClF2N3O6P.C27H29ClF2N3O6P.C24H22ClF2N3O4.C11H16BrO5PS.C6H4BrClO2S.C5H13O3P.C4H10O2P/c1-4-41-42(39,5-2)17-40-21-9-10-22-23(18(3)36)15-34(25(22)12-21)16-27(37)35-14-20(31)11-26(35)29(38)33-13-19-7-6-8-24(30)28(19)32;1-3-40(37,38)15-39-19-7-8-20-21(16(2)34)13-32(23(20)10-19)14-25(35)33-12-18(29)9-24(33)27(36)31-11-17-5-4-6-22(28)26(17)30;1-13(31)18-11-29(20-8-16(32)5-6-17(18)20)12-22(33)30-10-15(26)7-21(30)24(34)28-9-14-3-2-4-19(25)23(14)27;1-3-16-18(13,4-2)9-17-19(14,15)11-7-5-10(12)6-8-11;7-5-1-3-6(4-2-5)11(8,9)10;1-3-8-9(7,4-2)5-6;1-3-6-7(5)4-2/h6-10,12,15,20,26H,4-5,11,13-14,16-17H2,1-3H3,(H,33,38);4-8,10,13,18,24H,3,9,11-12,14-15H2,1-2H3,(H,31,36)(H,37,38);2-6,8,11,15,21,32H,7,9-10,12H2,1H3,(H,28,34);5-8H,3-4,9H2,1-2H3;1-4H;6H,3-5H2,1-2H3;3-4H2,1-2H3/q;;;;;;+1/t20-,26+,42?;18-,24+;15-,21+;;;;/m111..../s1 |
| InChIKey | ADAFSIIHXFOPQH-YIOMKOPWSA-N |
| XLogP | 22.56 |
| TPSA | 493.16 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 162 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2609.83 |
| LogP ≤ 5 | 22.56 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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