C139H122ClF5N24O25 — CID 159025513
(1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-oxo-1H-pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 159025513) has the molecular formula C139H122ClF5N24O25 and a molecular weight of 2659.09 g/mol. Its IUPAC name is (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-oxo-1H-pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate.
| Compound Name | (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-oxo-1H-pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate |
|---|---|
| PubChem CID | 159025513 |
| Molecular Formula | C139H122ClF5N24O25 |
| Molecular Weight | 2659.09 g/mol |
| Exact Mass | 2656.86 |
| IUPAC Name | (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-oxo-1H-pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate |
| SMILES | COC(=O)c1ccc2c(c1)CCC2Nc1nc(C(=O)NCc2ccc(F)c(C)c2)cc(C(=O)N[C@H]2CCc3cc(C(=O)OC)ccc32)n1.COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(On2nnc3ccccc32)n1.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(=O)[nH]2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(N[C@H]3CCc4cc(C(=O)O)ccc43)n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)nc(Cl)n2)ccc1F |
| InChI | InChI=1S/C36H34FN5O6.C34H30FN5O6.C31H26FN7O5.C24H21FN4O5.C14H11ClFN3O3/c1-19-14-20(4-11-27(19)37)18-38-32(43)30-17-31(33(44)39-28-12-7-21-15-23(34(45)47-2)5-9-25(21)28)42-36(41-30)40-29-13-8-22-16-24(35(46)48-3)6-10-26(22)29;1-17-12-18(2-9-25(17)35)16-36-30(41)28-15-29(31(42)37-26-10-5-19-13-21(32(43)44)3-7-23(19)26)40-34(39-28)38-27-11-6-20-14-22(33(45)46)4-8-24(20)27;1-17-13-18(7-11-22(17)32)16-33-28(40)25-15-26(36-31(35-25)44-39-27-6-4-3-5-24(27)37-38-39)29(41)34-23-12-9-19-14-20(30(42)43-2)8-10-21(19)23;1-12-8-13(2-6-17(12)25)11-26-21(30)19-10-20(29-24(34)28-19)22(31)27-18-7-4-14-9-15(23(32)33)3-5-16(14)18;1-7-4-8(2-3-9(7)16)6-17-12(20)10-5-11(13(21)22)19-14(15)18-10/h4-6,9-11,14-17,28-29H,7-8,12-13,18H2,1-3H3,(H,38,43)(H,39,44)(H,40,41,42);2-4,7-9,12-15,26-27H,5-6,10-11,16H2,1H3,(H,36,41)(H,37,42)(H,43,44)(H,45,46)(H,38,39,40);3-8,10-11,13-15,23H,9,12,16H2,1-2H3,(H,33,40)(H,34,41);2-3,5-6,8-10,18H,4,7,11H2,1H3,(H,26,30)(H,27,31)(H,32,33)(H,28,29,34);2-5H,6H2,1H3,(H,17,20)(H,21,22)/t28-,29?;26-,27-;23-;18-;/m0000./s1 |
| InChIKey | JUFSBQSFBCBAJH-OMBKAOHASA-N |
| XLogP | 17.82 |
| TPSA | 702.87 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 194 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2659.09 |
| LogP ≤ 5 | 17.82 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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