C182H188Cl2N26O17 — CID 157317269
(E)-3-[2-[1-[[2-(6-chloro-5-methyl-3-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[2-(2-chloro-4-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid (PubChem CID 157317269) has the molecular formula C182H188Cl2N26O17 and a molecular weight of 3082.58 g/mol. Its IUPAC name is (E)-3-[2-[1-[[2-(6-chloro-5-methyl-3-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[2-(2-chloro-4-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid.
| Compound Name | (E)-3-[2-[1-[[2-(6-chloro-5-methyl-3-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[2-(2-chloro-4-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid |
|---|---|
| PubChem CID | 157317269 |
| Molecular Formula | C182H188Cl2N26O17 |
| Molecular Weight | 3082.58 g/mol |
| Exact Mass | 3079.40 |
| IUPAC Name | (E)-3-[2-[1-[[2-(6-chloro-5-methyl-3-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[2-(2-chloro-4-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2-methoxy-4-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(6-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid |
| SMILES | C/C(=C\c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccnc(Cl)c6)n(C)c5c4)CCC3)n(C)c2c1)C(=O)O.C/C(=C\c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6cnc(Cl)c(C)c6)n(C)c5c4)CCC3)n(C)c2c1)C(=O)O.C/C(=C\c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ncccn6)n(C)c5c4)CCC3)n(C)c2c1)C(=O)O.COc1cc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(c5nc6ccc(/C=C(\C)C(=O)O)cc6n5C)CCC4)cc3n2C)ccn1.COc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(c5nc6ccc(/C=C(\C)C(=O)O)cc6n5C)CCC4)cc3n2C)cn1 |
| InChI | InChI=1S/C37H38ClN5O3.2C37H39N5O4.C36H36ClN5O3.C35H36N6O3/c1-21-17-26(20-39-33(21)38)32-31(24-8-5-6-9-24)27-12-11-25(19-29(27)42(32)3)34(44)41-37(14-7-15-37)36-40-28-13-10-23(16-22(2)35(45)46)18-30(28)43(36)4;1-22(35(44)45)18-23-10-14-28-30(19-23)42(3)36(39-28)37(16-7-17-37)40-34(43)25-11-13-27-29(20-25)41(2)33(32(27)24-8-5-6-9-24)26-12-15-31(46-4)38-21-26;1-22(35(44)45)18-23-10-13-28-30(19-23)42(3)36(39-28)37(15-7-16-37)40-34(43)26-11-12-27-29(20-26)41(2)33(32(27)24-8-5-6-9-24)25-14-17-38-31(21-25)46-4;1-21(34(44)45)17-22-9-12-27-29(18-22)42(3)35(39-27)36(14-6-15-36)40-33(43)25-10-11-26-28(19-25)41(2)32(24-13-16-38-30(37)20-24)31(26)23-7-4-5-8-23;1-21(33(43)44)18-22-10-13-26-28(19-22)41(3)34(38-26)35(14-6-15-35)39-32(42)24-11-12-25-27(20-24)40(2)30(31-36-16-7-17-37-31)29(25)23-8-4-5-9-23/h10-13,16-20,24H,5-9,14-15H2,1-4H3,(H,41,44)(H,45,46);10-15,18-21,24H,5-9,16-17H2,1-4H3,(H,40,43)(H,44,45);10-14,17-21,24H,5-9,15-16H2,1-4H3,(H,40,43)(H,44,45);9-13,16-20,23H,4-8,14-15H2,1-3H3,(H,40,43)(H,44,45);7,10-13,16-20,23H,4-6,8-9,14-15H2,1-3H3,(H,39,42)(H,43,44)/b22-16+;2*22-18+;21-17+;21-18+ |
| InChIKey | BDTDYLSPGRCRTN-UFDOCDRDSA-N |
| XLogP | 36.44 |
| TPSA | 541.55 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 227 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3082.58 |
| LogP ≤ 5 | 36.44 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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