C117H153IN11O21+ — CID 163846117
2-amino-1-phenylethanol;benzaldehyde;2-(benzylamino)-1-phenylethanol;tert-butyl 2-[[benzyl-[2-[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxy-2-phenylethyl]amino]methyl]piperidine-1-carboxylate;tert-butyl 1-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]piperidine-2-carboxylate;tert-butyl 2-formylpyridin-1-ium-1-carboxylate;deuterio(iodo)methane;1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 163846117) has the molecular formula C117H153IN11O21+ and a molecular weight of 2177.48 g/mol. Its IUPAC name is 2-amino-1-phenylethanol;benzaldehyde;2-(benzylamino)-1-phenylethanol;tert-butyl 2-[[benzyl-[2-[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxy-2-phenylethyl]amino]methyl]piperidine-1-carboxylate;tert-butyl 1-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]piperidine-2-carboxylate;tert-butyl 2-formylpyridin-1-ium-1-carboxylate;deuterio(iodo)methane;1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
| Compound Name | 2-amino-1-phenylethanol;benzaldehyde;2-(benzylamino)-1-phenylethanol;tert-butyl 2-[[benzyl-[2-[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxy-2-phenylethyl]amino]methyl]piperidine-1-carboxylate;tert-butyl 1-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]piperidine-2-carboxylate;tert-butyl 2-formylpyridin-1-ium-1-carboxylate;deuterio(iodo)methane;1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione |
|---|---|
| PubChem CID | 163846117 |
| Molecular Formula | C117H153IN11O21+ |
| Molecular Weight | 2177.48 g/mol |
| Exact Mass | 2176.03 |
| IUPAC Name | 2-amino-1-phenylethanol;benzaldehyde;2-(benzylamino)-1-phenylethanol;tert-butyl 2-[[benzyl-[2-[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxy-2-phenylethyl]amino]methyl]piperidine-1-carboxylate;tert-butyl 1-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]piperidine-2-carboxylate;tert-butyl 2-formylpyridin-1-ium-1-carboxylate;deuterio(iodo)methane;1-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione |
| SMILES | CC(C)(C)OC(=O)C1CCCCN1CN(Cc1ccccc1)CC(O)c1ccccc1.CC(C)(C)OC(=O)[n+]1ccccc1C=O.CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1O.CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OC(=O)OC(CN(Cc1ccccc1)CC1CCCCN1C(=O)OC(C)(C)C)c1ccccc1.NCC(O)c1ccccc1.O=Cc1ccccc1.OC(CNCc1ccccc1)c1ccccc1.[2H]CI |
| InChI | InChI=1S/C38H50N4O8.C26H36N2O3.C15H17NO.C11H16N2O4.C11H14NO3.C8H11NO.C7H6O.CH3I/c1-6-30-31(21-33(47-30)42-22-26(2)34(43)39-35(42)44)48-37(46)49-32(28-17-11-8-12-18-28)25-40(23-27-15-9-7-10-16-27)24-29-19-13-14-20-41(29)36(45)50-38(3,4)5;1-26(2,3)31-25(30)23-16-10-11-17-28(23)20-27(18-21-12-6-4-7-13-21)19-24(29)22-14-8-5-9-15-22;17-15(14-9-5-2-6-10-14)12-16-11-13-7-3-1-4-8-13;1-3-8-7(14)4-9(17-8)13-5-6(2)10(15)12-11(13)16;1-11(2,3)15-10(14)12-7-5-4-6-9(12)8-13;9-6-8(10)7-4-2-1-3-5-7;8-6-7-4-2-1-3-5-7;1-2/h7-12,15-18,22,29-33H,6,13-14,19-21,23-25H2,1-5H3,(H,39,43,44);4-9,12-15,23-24,29H,10-11,16-20H2,1-3H3;1-10,15-17H,11-12H2;5,7-9,14H,3-4H2,1-2H3,(H,12,15,16);4-8H,1-3H3;1-5,8,10H,6,9H2;1-6H;1H3/q;;;;+1;;;/t29?,30-,31?,32?,33-;;;7?,8-,9-;;;;/m1..1..../s1/i;;;;;;;1D |
| InChIKey | AZEPKSNKRMAYIY-KBWCBLASSA-N |
| XLogP | 17.69 |
| TPSA | 412.56 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 150 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2177.48 |
| LogP ≤ 5 | 17.69 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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