C159H186Cl4F3N23O24 — CID 173059125
N-[1-[4-(2-acetyl-1-ethylimidazol-4-yl)phenyl]-3-[(2-hydroxyacetyl)amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;N-[1-[4-[2-acetyl-1-(2-methoxyethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;N-[1-[(2-amino-2-methylpropanoyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-3-cyano-4-propan-2-yloxybenzamide;N-[1-(2-aminopropanoylamino)-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;N-cyano-4-propan-2-yloxybenzamide (PubChem CID 173059125) has the molecular formula C159H186Cl4F3N23O24 and a molecular weight of 3002.18 g/mol. Its IUPAC name is N-[1-[4-(2-acetyl-1-ethylimidazol-4-yl)phenyl]-3-[(2-hydroxyacetyl)amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;N-[1-[4-[2-acetyl-1-(2-methoxyethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;N-[1-[(2-amino-2-methylpropanoyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-3-cyano-4-propan-2-yloxybenzamide;N-[1-(2-aminopropanoylamino)-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;N-cyano-4-propan-2-yloxybenzamide.
| Compound Name | N-[1-[4-(2-acetyl-1-ethylimidazol-4-yl)phenyl]-3-[(2-hydroxyacetyl)amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;N-[1-[4-[2-acetyl-1-(2-methoxyethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;N-[1-[(2-amino-2-methylpropanoyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-3-cyano-4-propan-2-yloxybenzamide;N-[1-(2-aminopropanoylamino)-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;N-cyano-4-propan-2-yloxybenzamide |
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| PubChem CID | 173059125 |
| Molecular Formula | C159H186Cl4F3N23O24 |
| Molecular Weight | 3002.18 g/mol |
| Exact Mass | 2998.27 |
| IUPAC Name | N-[1-[4-(2-acetyl-1-ethylimidazol-4-yl)phenyl]-3-[(2-hydroxyacetyl)amino]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;N-[1-[4-[2-acetyl-1-(2-methoxyethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;N-[1-[(2-amino-2-methylpropanoyl)amino]-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-3-cyano-4-propan-2-yloxybenzamide;N-[1-(2-aminopropanoylamino)-3-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]propan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;3-chloro-N-[4-hydroxy-1-[4-[2-(2-hydroxypropan-2-yl)-1-(2,2,2-trifluoroethyl)imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;N-cyano-4-propan-2-yloxybenzamide |
| SMILES | CC(C)Oc1ccc(C(=O)NC#N)cc1.CC(C)Oc1ccc(C(=O)NC(CCO)Cc2ccc(-c3cn(CC(F)(F)F)c(C(C)(C)O)n3)cc2)cc1Cl.CC(C)Oc1ccc(C(=O)NC(CNC(=O)C(C)(C)N)Cc2ccc(-c3cn4cccc(C(C)O)c4n3)cc2)cc1C#N.CC(C)Oc1ccc(C(=O)NC(CNC(=O)C(C)N)Cc2ccc(-c3cn4cccc(C(C)O)c4n3)cc2)cc1Cl.CCn1cc(-c2ccc(CC(CNC(=O)CO)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)nc1C(C)=O.COCCn1cc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)nc1C(C)=O |
| InChI | InChI=1S/C33H38N6O4.C31H36ClN5O4.C28H33ClF3N3O4.C28H33ClN4O5.C28H34ClN3O5.C11H12N2O2/c1-20(2)43-29-13-12-24(16-25(29)17-34)31(41)37-26(18-36-32(42)33(4,5)35)15-22-8-10-23(11-9-22)28-19-39-14-6-7-27(21(3)40)30(39)38-28;1-18(2)41-28-12-11-23(15-26(28)32)31(40)35-24(16-34-30(39)19(3)33)14-21-7-9-22(10-8-21)27-17-37-13-5-6-25(20(4)38)29(37)36-27;1-17(2)39-24-10-9-20(14-22(24)29)25(37)33-21(11-12-36)13-18-5-7-19(8-6-18)23-15-35(16-28(30,31)32)26(34-23)27(3,4)38;1-5-33-15-24(32-27(33)18(4)35)20-8-6-19(7-9-20)12-22(14-30-26(36)16-34)31-28(37)21-10-11-25(23(29)13-21)38-17(2)3;1-18(2)37-26-10-9-22(16-24(26)29)28(35)30-23(11-13-33)15-20-5-7-21(8-6-20)25-17-32(12-14-36-4)27(31-25)19(3)34;1-8(2)15-10-5-3-9(4-6-10)11(14)13-7-12/h6-14,16,19-21,26,40H,15,18,35H2,1-5H3,(H,36,42)(H,37,41);5-13,15,17-20,24,38H,14,16,33H2,1-4H3,(H,34,39)(H,35,40);5-10,14-15,17,21,36,38H,11-13,16H2,1-4H3,(H,33,37);6-11,13,15,17,22,34H,5,12,14,16H2,1-4H3,(H,30,36)(H,31,37);5-10,16-18,23,33H,11-15H2,1-4H3,(H,30,35);3-6,8H,1-2H3,(H,13,14) |
| InChIKey | MCGVTBONGPIBMU-UHFFFAOYSA-N |
| XLogP | 23.62 |
| TPSA | 669.71 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 61 |
| Heavy Atoms | 213 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3002.18 |
| LogP ≤ 5 | 23.62 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 38 |
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'} |
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