C124H236N18O36S9 — CID 161338381
3-[[(2R)-1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]amino]propane-1-sulfonic acid (PubChem CID 161338381) has the molecular formula C124H236N18O36S9 and a molecular weight of 2843.94 g/mol. Its IUPAC name is 3-[[(2R)-1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]amino]propane-1-sulfonic acid.
| Compound Name | 3-[[(2R)-1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]amino]propane-1-sulfonic acid |
|---|---|
| PubChem CID | 161338381 |
| Molecular Formula | C124H236N18O36S9 |
| Molecular Weight | 2843.94 g/mol |
| Exact Mass | 2841.47 |
| IUPAC Name | 3-[[(2R)-1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-3,3-dimethyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]amino]propane-1-sulfonic acid |
| SMILES | CC(C)(C)[C@@H](NCCCS(=O)(=O)O)C(=O)NC1CCCCC1.CC(C)C[C@@H](NCCCS(=O)(=O)O)C(=O)NC(C)C.CC(C)C[C@H](NCCCS(=O)(=O)O)C(=O)NC(C)C.CC(C)NC(=O)[C@@H](NCCCS(=O)(=O)O)C(C)C.CC(C)NC(=O)[C@H](Cc1ccccc1)NCCCS(=O)(=O)O.CC(C)NC(=O)[C@H](NCCCS(=O)(=O)O)C(C)(C)C.CC(C)NC(=O)[C@H](NCCCS(=O)(=O)O)C(C)C.O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)NCCCS(=O)(=O)O.O=C(NC1CCCCC1)[C@H](Cc1ccccc1)NCCCS(=O)(=O)O |
| InChI | InChI=1S/2C18H28N2O4S.C15H30N2O4S.C15H24N2O4S.3C12H26N2O4S.2C11H24N2O4S/c2*21-18(20-16-10-5-2-6-11-16)17(14-15-8-3-1-4-9-15)19-12-7-13-25(22,23)24;1-15(2,3)13(16-10-7-11-22(19,20)21)14(18)17-12-8-5-4-6-9-12;1-12(2)17-15(18)14(11-13-7-4-3-5-8-13)16-9-6-10-22(19,20)21;1-9(2)14-11(15)10(12(3,4)5)13-7-6-8-19(16,17)18;2*1-9(2)8-11(12(15)14-10(3)4)13-6-5-7-19(16,17)18;2*1-8(2)10(11(14)13-9(3)4)12-6-5-7-18(15,16)17/h2*1,3-4,8-9,16-17,19H,2,5-7,10-14H2,(H,20,21)(H,22,23,24);12-13,16H,4-11H2,1-3H3,(H,17,18)(H,19,20,21);3-5,7-8,12,14,16H,6,9-11H2,1-2H3,(H,17,18)(H,19,20,21);9-10,13H,6-8H2,1-5H3,(H,14,15)(H,16,17,18);2*9-11,13H,5-8H2,1-4H3,(H,14,15)(H,16,17,18);2*8-10,12H,5-7H2,1-4H3,(H,13,14)(H,15,16,17)/t2*17-;13-;14-;10-;2*11-;2*10-/m100001010/s1 |
| InChIKey | VMINSXWJWHLIIN-AGZUAQELSA-N |
| XLogP | 9.72 |
| TPSA | 859.50 Ų |
| H-Bond Donors | 27 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 75 |
| Heavy Atoms | 187 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2843.94 |
| LogP ≤ 5 | 9.72 |
| H-Bond Donors ≤ 5 | 27 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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