C114H176F3N15O19S3 — CID 167646695
bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid (PubChem CID 167646695) has the molecular formula C114H176F3N15O19S3 and a molecular weight of 2213.94 g/mol. Its IUPAC name is bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid.
| Compound Name | bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid |
|---|---|
| PubChem CID | 167646695 |
| Molecular Formula | C114H176F3N15O19S3 |
| Molecular Weight | 2213.94 g/mol |
| Exact Mass | 2212.24 |
| IUPAC Name | bis(tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate);tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-(2,2,6,6-tetramethyloxan-4-yl)propyl]pyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid |
| SMILES | CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CC(C)(C)OC(C)(C)C2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CC(C)(C)OC(C)(C)C2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)C2CC(C)(C)OC(C)(C)C2)CC1(C)C.CC(C)(C)c1ccc(C(=O)O)c(F)n1 |
| InChI | InChI=1S/2C38H58FN5O6S.C28H48N4O5S.C10H12FNO2/c2*1-34(2,3)28-19-17-26(31(39)41-28)32(45)43-51(47,48)30-15-13-14-29(42-30)40-27(25-21-37(9,10)50-38(11,12)22-25)18-16-24-20-36(7,8)44(23-24)33(46)49-35(4,5)6;1-25(2,3)36-24(33)32-18-19(15-26(32,4)5)13-14-21(20-16-27(6,7)37-28(8,9)17-20)30-22-11-10-12-23(31-22)38(29,34)35;1-10(2,3)7-5-4-6(9(13)14)8(11)12-7/h2*13-15,17,19,24-25,27H,16,18,20-23H2,1-12H3,(H,40,42)(H,43,45);10-12,19-21H,13-18H2,1-9H3,(H,30,31)(H2,29,34,35);4-5H,1-3H3,(H,13,14)/t2*24-,27?;19-,21?;/m000./s1 |
| InChIKey | PZANPNIJSUBSHK-MKQCLIPCSA-N |
| XLogP | 22.75 |
| TPSA | 453.68 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 154 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2213.94 |
| LogP ≤ 5 | 22.75 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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