C153H204F15N30O12+5 — CID 158361410
bis(2-aminoethyl)-[(4S)-4-amino-5-[[(3S,4R)-4-hydroxy-2-oxo-1-quinolin-3-yl-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(3S,4S)-4-amino-3-methyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[methyl-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]amino]pentyl]-methylazanium (PubChem CID 158361410) has the molecular formula C153H204F15N30O12+5 and a molecular weight of 2940.48 g/mol. Its IUPAC name is bis(2-aminoethyl)-[(4S)-4-amino-5-[[(3S,4R)-4-hydroxy-2-oxo-1-quinolin-3-yl-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(3S,4S)-4-amino-3-methyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[methyl-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]amino]pentyl]-methylazanium.
| Compound Name | bis(2-aminoethyl)-[(4S)-4-amino-5-[[(3S,4R)-4-hydroxy-2-oxo-1-quinolin-3-yl-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(3S,4S)-4-amino-3-methyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[methyl-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]amino]pentyl]-methylazanium |
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| PubChem CID | 158361410 |
| Molecular Formula | C153H204F15N30O12+5 |
| Molecular Weight | 2940.48 g/mol |
| Exact Mass | 2938.60 |
| IUPAC Name | bis(2-aminoethyl)-[(4S)-4-amino-5-[[(3S,4R)-4-hydroxy-2-oxo-1-quinolin-3-yl-4-[4-(trifluoromethyl)phenyl]pentan-3-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(3S,4S)-4-amino-3-methyl-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[methyl-[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]amino]pentyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(E)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]but-1-en-2-yl]amino]pentyl]-methylazanium |
| SMILES | CN(C(=O)[C@@H](N)CCC[N+](C)(CCN)CCN)[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.C[C@@H](CC[N+](C)(CCN)CCN)[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.C[C@@](O)(c1ccc(C(F)(F)F)cc1)[C@H](NC(=O)[C@@H](N)CCC[N+](C)(CCN)CCN)C(=O)Cc1cnc2ccccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N/C(=C/c1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1 |
| InChI | InChI=1S/C31H41F3N6O3.C31H42F3N6O2.C31H41F3N6O2.C30H39F3N6O3.C30H37F3N6O2/c1-30(43,23-9-11-24(12-10-23)31(32,33)34)28(27(41)19-21-18-22-6-3-4-8-26(22)38-20-21)39-29(42)25(37)7-5-15-40(2,16-13-35)17-14-36;1-39(30(42)26(37)7-5-15-40(2,16-13-35)17-14-36)28(19-22-9-11-25(12-10-22)31(32,33)34)29(41)20-23-18-24-6-3-4-8-27(24)38-21-23;1-21(11-14-40(2,15-12-35)16-13-36)29(37)30(42)39-27(18-22-7-9-25(10-8-22)31(32,33)34)28(41)19-23-17-24-5-3-4-6-26(24)38-20-23;1-39(15-12-34,16-13-35)14-4-6-25(36)29(41)38-27(18-21-8-10-24(11-9-21)42-30(31,32)33)28(40)19-22-17-23-5-2-3-7-26(23)37-20-22;1-39(15-12-34,16-13-35)14-4-6-25(36)29(41)38-27(18-21-8-10-24(11-9-21)30(31,32)33)28(40)19-22-17-23-5-2-3-7-26(23)37-20-22/h3-4,6,8-12,18,20,25,28,43H,5,7,13-17,19,35-37H2,1-2H3;3-4,6,8-12,18,21,26,28H,5,7,13-17,19-20,35-37H2,1-2H3;3-10,17,20-21,27,29H,11-16,18-19,35-37H2,1-2H3;2-3,5,7-11,17,20,25,27H,4,6,12-16,18-19,34-36H2,1H3;2-3,5,7-11,17-18,20,25H,4,6,12-16,19,34-36H2,1H3/q;+1;;;/p+4/b;;;;27-18+/t25-,28+,30+;26-,28+;21-,27-,29-;25-,27-;25-/m00000/s1 |
| InChIKey | GTMYSNYZPWIXSM-ZIAYFLTPSA-R |
| XLogP | 13.38 |
| TPSA | 706.27 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 75 |
| Heavy Atoms | 210 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2940.48 |
| LogP ≤ 5 | 13.38 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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