C121H174F6N24O8+4 — CID 158183959
[(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-6-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-6-ylpentan-3-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-6-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3R)-2-oxo-1-quinolin-6-yl-5-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]pentyl]-methylazanium (PubChem CID 158183959) has the molecular formula C121H174F6N24O8+4 and a molecular weight of 2206.87 g/mol. Its IUPAC name is [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-6-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-6-ylpentan-3-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-6-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3R)-2-oxo-1-quinolin-6-yl-5-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]pentyl]-methylazanium.
| Compound Name | [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-6-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-6-ylpentan-3-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-6-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3R)-2-oxo-1-quinolin-6-yl-5-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]pentyl]-methylazanium |
|---|---|
| PubChem CID | 158183959 |
| Molecular Formula | C121H174F6N24O8+4 |
| Molecular Weight | 2206.87 g/mol |
| Exact Mass | 2205.38 |
| IUPAC Name | [(4S)-4-amino-5-[[(3S)-5-cyclohexyl-2-oxo-1-quinolin-6-ylpentan-3-yl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-6-ylpentan-3-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-6-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(3R)-2-oxo-1-quinolin-6-yl-5-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]pentyl]-methylazanium |
| SMILES | C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](CCC1CCCCC1)C(=O)Cc1ccc2ncccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1ccc2ncccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1ccc2ncccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@H](CCc1ccc(C(F)(F)F)cc1)C(=O)Cc1ccc2ncccc2c1 |
| InChI | InChI=1S/C31H41F3N6O2.C30H39F3N6O2.C30H48N6O2.C30H42N6O2/c1-40(18-14-35,19-15-36)17-3-5-26(37)30(42)39-28(13-8-22-6-10-25(11-7-22)31(32,33)34)29(41)21-23-9-12-27-24(20-23)4-2-16-38-27;1-39(16-12-34,17-13-35)15-3-5-25(36)29(41)38-27(19-21-6-9-24(10-7-21)30(31,32)33)28(40)20-22-8-11-26-23(18-22)4-2-14-37-26;2*1-36(19-15-31,20-16-32)18-6-10-26(33)30(38)35-28(14-11-23-7-3-2-4-8-23)29(37)22-24-12-13-27-25(21-24)9-5-17-34-27/h2,4,6-7,9-12,16,20,26,28H,3,5,8,13-15,17-19,21,35-37H2,1H3;2,4,6-11,14,18,25,27H,3,5,12-13,15-17,19-20,34-36H2,1H3;5,9,12-13,17,21,23,26,28H,2-4,6-8,10-11,14-16,18-20,22,31-33H2,1H3;2-5,7-9,12-13,17,21,26,28H,6,10-11,14-16,18-20,22,31-33H2,1H3/p+4/t26-,28+;25-,27-;2*26-,28-/m0000/s1 |
| InChIKey | FYXSRBBIJZXBPL-ZGSOVLHDSA-R |
| XLogP | 10.12 |
| TPSA | 548.48 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 63 |
| Heavy Atoms | 159 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2206.87 |
| LogP ≤ 5 | 10.12 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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