C229H299N25O27S2 — CID 163661006
[4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate;[4-[[4-(2-cyclopropyl-1,3-oxazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(2,2-dimethylpropyl)carbamate;[4-[[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate;[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(2-propan-2-yl-1,3-oxazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate;[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate;[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(2-propan-2-yl-1,3-thiazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate (PubChem CID 163661006) has the molecular formula C229H299N25O27S2 and a molecular weight of 3898.19 g/mol. Its IUPAC name is [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate;[4-[[4-(2-cyclopropyl-1,3-oxazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(2,2-dimethylpropyl)carbamate;[4-[[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate;[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(2-propan-2-yl-1,3-oxazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate;[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate;[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(2-propan-2-yl-1,3-thiazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate.
| Compound Name | [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate;[4-[[4-(2-cyclopropyl-1,3-oxazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(2,2-dimethylpropyl)carbamate;[4-[[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate;[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(2-propan-2-yl-1,3-oxazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate;[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate;[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(2-propan-2-yl-1,3-thiazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate |
|---|---|
| PubChem CID | 163661006 |
| Molecular Formula | C229H299N25O27S2 |
| Molecular Weight | 3898.19 g/mol |
| Exact Mass | 3895.22 |
| IUPAC Name | [4-[[4-(2-cyclopropyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate;[4-[[4-(2-cyclopropyl-1,3-oxazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-(2,2-dimethylpropyl)carbamate;[4-[[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate;[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(2-propan-2-yl-1,3-oxazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate;[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate;[4-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl-[4-(2-propan-2-yl-1,3-thiazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-cyclobutylcarbamate |
| SMILES | COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NC4CCC4)CC3)c3cc(-c4cnc(C(C)C)s4)ccn3)CC2)cc1C.COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NC4CCC4)CC3)c3cc(-c4cnc(C5CC5)s4)ccn3)CC2)cc1C.COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NC4CCC4)CC3)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)cc1C.COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NC4CCC4)CC3)c3cc(-c4coc(C(C)C)n4)ccn3)CC2)cc1C.COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NC4CCC4)CC3)c3cc(-c4coc(C5CC5)n4)ccn3)CC2)cc1C.COc1ccc(C2CCC(CN(C(=O)C3CCC(OC(=O)NCC(C)(C)C)CC3)c3cc(-c4cnc(C5CC5)o4)ccn3)CC2)cc1C |
| InChI | InChI=1S/C39H52N4O5.C38H51N5O4.C38H48N4O5.C38H50N4O5.C38H48N4O4S.C38H50N4O4S/c1-25-20-30(14-17-33(25)46-5)27-8-6-26(7-9-27)23-43(35-21-31(18-19-40-35)34-22-41-36(48-34)28-10-11-28)37(44)29-12-15-32(16-13-29)47-38(45)42-24-39(2,3)4;1-25(2)43-24-32(22-40-43)31-18-19-39-36(21-31)42(23-27-8-10-28(11-9-27)30-14-17-35(46-4)26(3)20-30)37(44)29-12-15-34(16-13-29)47-38(45)41-33-6-5-7-33;1-24-20-29(14-17-34(24)45-2)26-8-6-25(7-9-26)22-42(35-21-30(18-19-39-35)33-23-46-36(41-33)27-10-11-27)37(43)28-12-15-32(16-13-28)47-38(44)40-31-4-3-5-31;1-24(2)36-41-33(23-46-36)30-18-19-39-35(21-30)42(22-26-8-10-27(11-9-26)29-14-17-34(45-4)25(3)20-29)37(43)28-12-15-32(16-13-28)47-38(44)40-31-6-5-7-31;1-24-20-29(14-17-33(24)45-2)26-8-6-25(7-9-26)23-42(35-21-30(18-19-39-35)34-22-40-36(47-34)27-10-11-27)37(43)28-12-15-32(16-13-28)46-38(44)41-31-4-3-5-31;1-24(2)36-40-22-34(47-36)30-18-19-39-35(21-30)42(23-26-8-10-27(11-9-26)29-14-17-33(45-4)25(3)20-29)37(43)28-12-15-32(16-13-28)46-38(44)41-31-6-5-7-31/h14,17-22,26-29,32H,6-13,15-16,23-24H2,1-5H3,(H,42,45);14,17-22,24-25,27-29,33-34H,5-13,15-16,23H2,1-4H3,(H,41,45);14,17-21,23,25-28,31-32H,3-13,15-16,22H2,1-2H3,(H,40,44);14,17-21,23-24,26-28,31-32H,5-13,15-16,22H2,1-4H3,(H,40,44);14,17-22,25-28,31-32H,3-13,15-16,23H2,1-2H3,(H,41,44);14,17-22,24,26-28,31-32H,5-13,15-16,23H2,1-4H3,(H,41,44) |
| InChIKey | IUJMVKOPGKOYKW-UHFFFAOYSA-N |
| XLogP | 50.29 |
| TPSA | 606.25 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 60 |
| Heavy Atoms | 283 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3898.19 |
| LogP ≤ 5 | 50.29 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 42 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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