C97H115Cl2N13O24 — CID 161158278
2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[2-[4-[N-[2-(dimethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate;hydrochloride (PubChem CID 161158278) has the molecular formula C97H115Cl2N13O24 and a molecular weight of 1917.96 g/mol. Its IUPAC name is 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[2-[4-[N-[2-(dimethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate;hydrochloride.
| Compound Name | 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[2-[4-[N-[2-(dimethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate;hydrochloride |
|---|---|
| PubChem CID | 161158278 |
| Molecular Formula | C97H115Cl2N13O24 |
| Molecular Weight | 1917.96 g/mol |
| Exact Mass | 1915.76 |
| IUPAC Name | 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl (4-nitrophenyl) carbonate;1-(2-methylpropanoyloxy)ethyl 3-[2-[2-(4-carbamimidoylphenyl)acetyl]-4-ethenyl-5-methylphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[2-[4-[N-[2-(dimethylamino)ethoxycarbonyl]carbamimidoyl]phenyl]acetyl]-4-ethenyl-5-methylphenyl]pyridine-2-carboxylate;(4-nitrophenyl) carbonochloridate;hydrochloride |
| SMILES | CN(C)CCO.CN(C)CCOC(=O)Oc1ccc([N+](=O)[O-])cc1.Cl.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.[H]/N=C(\N)c1ccc(CC(=O)c2cc(C=C)c(C)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1.[H]/N=C(\NC(=O)OCCN(C)C)c1ccc(CC(=O)c2cc(C=C)c(C)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)C(C)C)cc1 |
| InChI | InChI=1S/C40H47N5O8.C35H38N4O6.C11H14N2O5.C7H4ClNO4.C4H11NO.ClH/c1-8-28-21-32(34(46)20-26-11-13-29(14-12-26)36(41)44-40(50)51-18-17-45(6)7)31(19-24(28)4)30-15-16-33(37(47)42-22-27-9-10-27)43-35(30)39(49)53-25(5)52-38(48)23(2)3;1-6-24-17-28(30(40)16-22-9-11-25(12-10-22)32(36)37)27(15-20(24)4)26-13-14-29(33(41)38-18-23-7-8-23)39-31(26)35(43)45-21(5)44-34(42)19(2)3;1-12(2)7-8-17-11(14)18-10-5-3-9(4-6-10)13(15)16;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-5(2)3-4-6;/h8,11-16,19,21,23,25,27H,1,9-10,17-18,20,22H2,2-7H3,(H,42,47)(H2,41,44,50);6,9-15,17,19,21,23H,1,7-8,16,18H2,2-5H3,(H3,36,37)(H,38,41);3-6H,7-8H2,1-2H3;1-4H;6H,3-4H2,1-2H3;1H |
| InChIKey | RXSOYOQAOFLSLK-UHFFFAOYSA-N |
| XLogP | 14.80 |
| TPSA | 513.43 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 136 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1917.96 |
| LogP ≤ 5 | 14.80 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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