C159H173Cl5F6N12O25 — CID 159292303
(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 159292303) has the molecular formula C159H173Cl5F6N12O25 and a molecular weight of 2943.44 g/mol. Its IUPAC name is (2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxylic acid.
| Compound Name | (2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxylic acid |
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| PubChem CID | 159292303 |
| Molecular Formula | C159H173Cl5F6N12O25 |
| Molecular Weight | 2943.44 g/mol |
| Exact Mass | 2939.10 |
| IUPAC Name | (2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxylic acid |
| SMILES | CC1(COc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)CN(C(c2ccccc2)c2cc(Cl)cc(Cl)c2)C1.Cc1cc(C(=O)N2CCC[C@H]2C(=O)O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2.Cc1ccc(OCc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2Cl)cc1Cl.Cc1ccccc1-c1noc(CN2CCC(COc3cc(F)c(C(=O)N4CCC[C@H]4C(=O)O)cc3C3CC3)CC2)n1.[C-]#[N+]C1(OCc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)C2CC3CC(C2)CC1C3.[C-]#[N+]C1(OCc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2Cl)C2CC3CC(C2)CC1C3 |
| InChI | InChI=1S/C33H33Cl2FN2O4.C31H35FN4O5.C27H31FN2O4.C24H26ClFN2O4.C24H30FNO4.C20H18Cl2FNO4/c1-33(17-37(18-33)30(21-6-3-2-4-7-21)22-12-23(34)14-24(35)13-22)19-42-29-16-27(36)26(15-25(29)20-9-10-20)31(39)38-11-5-8-28(38)32(40)41;1-19-5-2-3-6-22(19)29-33-28(41-34-29)17-35-13-10-20(11-14-35)18-40-27-16-25(32)24(15-23(27)21-8-9-21)30(37)36-12-4-7-26(36)31(38)39;1-29-27(19-8-15-7-16(10-19)11-20(27)9-15)34-14-18-12-23(28)22(13-21(18)17-4-5-17)25(31)30-6-2-3-24(30)26(32)33;1-27-24(16-6-13-5-14(8-16)9-17(24)7-13)32-12-15-10-20(26)18(11-19(15)25)22(29)28-4-2-3-21(28)23(30)31;1-14-5-18(22(27)26-4-2-3-20(26)23(28)29)19(25)9-21(14)30-13-24-10-15-6-16(11-24)8-17(7-15)12-24;1-11-4-5-13(8-15(11)21)28-10-12-7-17(23)14(9-16(12)22)19(25)24-6-2-3-18(24)20(26)27/h2-4,6-7,12-16,20,28,30H,5,8-11,17-19H2,1H3,(H,40,41);2-3,5-6,15-16,20-21,26H,4,7-14,17-18H2,1H3,(H,38,39);12-13,15-17,19-20,24H,2-11,14H2,(H,32,33);10-11,13-14,16-17,21H,2-9,12H2,(H,30,31);5,9,15-17,20H,2-4,6-8,10-13H2,1H3,(H,28,29);4-5,7-9,18H,2-3,6,10H2,1H3,(H,26,27)/t28-,30?;26-;15?,16?,19?,20?,24-,27?;13?,14?,16?,17?,21-,24?;15?,16?,17?,20-,24?;18-/m000000/s1 |
| InChIKey | LAGWNRDMAPYZST-AOWOUOLQSA-N |
| XLogP | 31.10 |
| TPSA | 455.16 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 207 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2943.44 |
| LogP ≤ 5 | 31.10 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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