C149H196Cl4N14O23S4 — CID 158345366
5-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]-2,3-dichlorophenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-oxazole-2-carboxamide;3-[[5-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]-2,3-dichlorophenyl]-4-(cyclohexylmethyl)-1,3-oxazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid;4-[[5-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]naphthalen-1-yl]-4-(cyclohexylmethyl)-1,3-oxazole-2-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;3-[[5-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]naphthalen-1-yl]-4-(cyclohexylmethyl)-1,3-oxazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid;3-[[5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-1,3-oxazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 158345366) has the molecular formula C149H196Cl4N14O23S4 and a molecular weight of 2821.36 g/mol. Its IUPAC name is 5-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]-2,3-dichlorophenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-oxazole-2-carboxamide;3-[[5-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]-2,3-dichlorophenyl]-4-(cyclohexylmethyl)-1,3-oxazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid;4-[[5-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]naphthalen-1-yl]-4-(cyclohexylmethyl)-1,3-oxazole-2-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;3-[[5-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]naphthalen-1-yl]-4-(cyclohexylmethyl)-1,3-oxazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid;3-[[5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-1,3-oxazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid.
| Compound Name | 5-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]-2,3-dichlorophenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-oxazole-2-carboxamide;3-[[5-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]-2,3-dichlorophenyl]-4-(cyclohexylmethyl)-1,3-oxazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid;4-[[5-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]naphthalen-1-yl]-4-(cyclohexylmethyl)-1,3-oxazole-2-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;3-[[5-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]naphthalen-1-yl]-4-(cyclohexylmethyl)-1,3-oxazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid;3-[[5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-1,3-oxazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid |
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| PubChem CID | 158345366 |
| Molecular Formula | C149H196Cl4N14O23S4 |
| Molecular Weight | 2821.36 g/mol |
| Exact Mass | 2817.22 |
| IUPAC Name | 5-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]-2,3-dichlorophenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-oxazole-2-carboxamide;3-[[5-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]-2,3-dichlorophenyl]-4-(cyclohexylmethyl)-1,3-oxazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid;4-[[5-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]naphthalen-1-yl]-4-(cyclohexylmethyl)-1,3-oxazole-2-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;3-[[5-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]naphthalen-1-yl]-4-(cyclohexylmethyl)-1,3-oxazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid;3-[[5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-1,3-oxazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid |
| SMILES | C=S(=O)(NC(C)(C)C)c1ccc(-c2oc(C(=O)NC34CCC(C(=O)O)(CC3)CC4)nc2CC2CCCCC2)c2ccccc12.C=S(=O)(NC(C)(C)C)c1ccc(-c2oc(C(=O)NC3CC(C(=O)O)C3)nc2CC2CCCCC2)c(Cl)c1Cl.C=S(=O)(NC(C)(C)C)c1ccc(-c2oc(C(=O)NC3CC(C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12.C=S(=O)(NC(C)(C)C)c1ccc(-c2oc(C(=O)NCC(C)(C)O)nc2CC2CCCCC2)c(Cl)c1Cl.CC(C)(C)c1cc(-c2oc(C(=O)NC3CC(C(=O)O)C3)nc2CC2CCCCC2)cc(C2(C)CC2)c1 |
| InChI | InChI=1S/C35H45N3O5S.C31H39N3O5S.C30H40N2O4.C27H35Cl2N3O5S.C26H37Cl2N3O4S/c1-33(2,3)38-44(4,42)28-15-14-26(24-12-8-9-13-25(24)28)29-27(22-23-10-6-5-7-11-23)36-31(43-29)30(39)37-35-19-16-34(17-20-35,18-21-35)32(40)41;1-31(2,3)34-40(4,38)26-15-14-24(22-12-8-9-13-23(22)26)27-25(16-19-10-6-5-7-11-19)33-29(39-27)28(35)32-21-17-20(18-21)30(36)37;1-29(2,3)21-13-19(14-22(17-21)30(4)10-11-30)25-24(12-18-8-6-5-7-9-18)32-27(36-25)26(33)31-23-15-20(16-23)28(34)35;1-27(2,3)32-38(4,36)20-11-10-18(21(28)22(20)29)23-19(12-15-8-6-5-7-9-15)31-25(37-23)24(33)30-17-13-16(14-17)26(34)35;1-25(2,3)31-36(6,34)19-13-12-17(20(27)21(19)28)22-18(14-16-10-8-7-9-11-16)30-24(35-22)23(32)29-15-26(4,5)33/h8-9,12-15,23H,4-7,10-11,16-22H2,1-3H3,(H,37,39)(H,38,42)(H,40,41);8-9,12-15,19-21H,4-7,10-11,16-18H2,1-3H3,(H,32,35)(H,34,38)(H,36,37);13-14,17-18,20,23H,5-12,15-16H2,1-4H3,(H,31,33)(H,34,35);10-11,15-17H,4-9,12-14H2,1-3H3,(H,30,33)(H,32,36)(H,34,35);12-13,16,33H,6-11,14-15H2,1-5H3,(H,29,32)(H,31,34) |
| InChIKey | GRRAEDZYCATUEO-UHFFFAOYSA-N |
| XLogP | 30.29 |
| TPSA | 561.48 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 194 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2821.36 |
| LogP ≤ 5 | 30.29 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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