(2S)-2-amino-3-[1,1-bis(2-aminoethyl)piperidin-1-ium-4-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide;2-aminoethyl-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-dimethylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-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-[[6-(trifluoromethyl)quinolin-3-yl]amino]pentyl]-methylazanium;trichloride;tetrahydrochloride

C111H153Cl7F12N23O8+ — CID 157145991

About (2S)-2-amino-3-[1,1-bis(2-aminoethyl)piperidin-1-ium-4-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide;2-aminoethyl-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-dimethylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-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-[[6-(trifluoromethyl)quinolin-3-yl]amino]pentyl]-methylazanium;trichloride;tetrahydrochloride

(2S)-2-amino-3-[1,1-bis(2-aminoethyl)piperidin-1-ium-4-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide;2-aminoethyl-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-dimethylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-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-[[6-(trifluoromethyl)quinolin-3-yl]amino]pentyl]-methylazanium;trichloride;tetrahydrochloride (PubChem CID 157145991) has the molecular formula C111H153Cl7F12N23O8+ and a molecular weight of 2413.74 g/mol. Its IUPAC name is (2S)-2-amino-3-[1,1-bis(2-aminoethyl)piperidin-1-ium-4-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide;2-aminoethyl-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-dimethylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-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-[[6-(trifluoromethyl)quinolin-3-yl]amino]pentyl]-methylazanium;trichloride;tetrahydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[1,1-bis(2-aminoethyl)piperidin-1-ium-4-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide;2-aminoethyl-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-dimethylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-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-[[6-(trifluoromethyl)quinolin-3-yl]amino]pentyl]-methylazanium;trichloride;tetrahydrochloride
• PubChem CID: 157145991
• Molecular Formula: C111H153Cl7F12N23O8+
• Molecular Weight: 2413.74 g/mol
• Exact Mass: 2408.99
• IUPAC Name: (2S)-2-amino-3-[1,1-bis(2-aminoethyl)piperidin-1-ium-4-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide;2-aminoethyl-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-dimethylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-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-[[6-(trifluoromethyl)quinolin-3-yl]amino]pentyl]-methylazanium;trichloride;tetrahydrochloride
• SMILES: C[N+](C)(CCN)CCC[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](C(=O)Cc1cnc2ccccc2c1)[C@@H](O)c1ccc(C(F)(F)F)cc1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)Nc1cnc2ccc(C(F)(F)F)cc2c1.Cl.Cl.Cl.Cl.NCC[N+]1(CCN)CCC(C[C@H](N)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)Cc2cnc3ccccc3c2)CC1.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C32H41F3N6O2.C30H39F3N6O3.C29H36F3N5O2.C20H29F3N6O.7ClH/c33-32(34,35)26-7-5-22(6-8-26)19-29(30(42)20-24-17-25-3-1-2-4-28(25)39-21-24)40-31(43)27(38)18-23-9-13-41(14-10-23,15-11-36)16-12-37;1-39(15-12-34,16-13-35)14-4-6-24(36)29(42)38-27(28(41)21-8-10-23(11-9-21)30(31,32)33)26(40)18-20-17-22-5-2-3-7-25(22)37-19-20;1-37(2,15-13-33)14-5-7-24(34)28(39)36-26(17-20-9-11-23(12-10-20)29(30,31)32)27(38)18-21-16-22-6-3-4-8-25(22)35-19-21;1-29(9-6-24,10-7-25)8-2-3-17(26)19(30)28-16-12-14-11-15(20(21,22)23)4-5-18(14)27-13-16;;;;;;;/h1-8,17,21,23,27,29H,9-16,18-20,36-38H2;2-3,5,7-11,17,19,24,27-28,41H,4,6,12-16,18,34-36H2,1H3;3-4,6,8-12,16,19,24,26H,5,7,13-15,17-18,33-34H2,1-2H3;4-5,11-13,17H,2-3,6-10,24-26H2,1H3;7*1H/p+1/t27-,29-;24-,27-,28-;24-,26-;17-;;;;;;;/m0000......./s1
• InChIKey: NYLYAYOPGKIAOQ-UDGHDBEJSA-O
• XLogP: 2.61
• TPSA: 525.62 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 23
• Rotatable Bonds: 51
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2413.74
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1,1-bis(2-aminoethyl)piperidin-1-ium-4-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide;2-aminoethyl-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-dimethylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-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-[[6-(trifluoromethyl)quinolin-3-yl]amino]pentyl]-methylazanium;trichloride;tetrahydrochloride?

The IUPAC name of (2S)-2-amino-3-[1,1-bis(2-aminoethyl)piperidin-1-ium-4-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide;2-aminoethyl-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-dimethylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-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-[[6-(trifluoromethyl)quinolin-3-yl]amino]pentyl]-methylazanium;trichloride;tetrahydrochloride (CID 157145991) is (2S)-2-amino-3-[1,1-bis(2-aminoethyl)piperidin-1-ium-4-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide;2-aminoethyl-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-dimethylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-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-[[6-(trifluoromethyl)quinolin-3-yl]amino]pentyl]-methylazanium;trichloride;tetrahydrochloride.

What is the SMILES notation for (2S)-2-amino-3-[1,1-bis(2-aminoethyl)piperidin-1-ium-4-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide;2-aminoethyl-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-dimethylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-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-[[6-(trifluoromethyl)quinolin-3-yl]amino]pentyl]-methylazanium;trichloride;tetrahydrochloride?

The canonical SMILES for (2S)-2-amino-3-[1,1-bis(2-aminoethyl)piperidin-1-ium-4-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide;2-aminoethyl-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-dimethylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-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-[[6-(trifluoromethyl)quinolin-3-yl]amino]pentyl]-methylazanium;trichloride;tetrahydrochloride is C[N+](C)(CCN)CCC[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@@H](C(=O)Cc1cnc2ccccc2c1)[C@@H](O)c1ccc(C(F)(F)F)cc1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)Nc1cnc2ccc(C(F)(F)F)cc2c1.Cl.Cl.Cl.Cl.NCC[N+]1(CCN)CCC(C[C@H](N)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)Cc2cnc3ccccc3c2)CC1.[Cl-].[Cl-].[Cl-].

What is the InChIKey of (2S)-2-amino-3-[1,1-bis(2-aminoethyl)piperidin-1-ium-4-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide;2-aminoethyl-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-dimethylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-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-[[6-(trifluoromethyl)quinolin-3-yl]amino]pentyl]-methylazanium;trichloride;tetrahydrochloride?

The InChIKey is NYLYAYOPGKIAOQ-UDGHDBEJSA-O. The full InChI is InChI=1S/C32H41F3N6O2.C30H39F3N6O3.C29H36F3N5O2.C20H29F3N6O.7ClH/c33-32(34,35)26-7-5-22(6-8-26)19-29(30(42)20-24-17-25-3-1-2-4-28(25)39-21-24)40-31(43)27(38)18-23-9-13-41(14-10-23,15-11-36)16-12-37;1-39(15-12-34,16-13-35)14-4-6-24(36)29(42)38-27(28(41)21-8-10-23(11-9-21)30(31,32)33)26(40)18-20-17-22-5-2-3-7-25(22)37-19-20;1-37(2,15-13-33)14-5-7-24(34)28(39)36-26(17-20-9-11-23(12-10-20)29(30,31)32)27(38)18-21-16-22-6-3-4-8-25(22)35-19-21;1-29(9-6-24,10-7-25)8-2-3-17(26)19(30)28-16-12-14-11-15(20(21,22)23)4-5-18(14)27-13-16;;;;;;;/h1-8,17,21,23,27,29H,9-16,18-20,36-38H2;2-3,5,7-11,17,19,24,27-28,41H,4,6,12-16,18,34-36H2,1H3;3-4,6,8-12,16,19,24,26H,5,7,13-15,17-18,33-34H2,1-2H3;4-5,11-13,17H,2-3,6-10,24-26H2,1H3;7*1H/p+1/t27-,29-;24-,27-,28-;24-,26-;17-;;;;;;;/m0000......./s1.

What are the key properties of (2S)-2-amino-3-[1,1-bis(2-aminoethyl)piperidin-1-ium-4-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide;2-aminoethyl-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-dimethylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-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-[[6-(trifluoromethyl)quinolin-3-yl]amino]pentyl]-methylazanium;trichloride;tetrahydrochloride?

(2S)-2-amino-3-[1,1-bis(2-aminoethyl)piperidin-1-ium-4-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide;2-aminoethyl-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-dimethylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-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-[[6-(trifluoromethyl)quinolin-3-yl]amino]pentyl]-methylazanium;trichloride;tetrahydrochloride has a molecular weight of 2413.74 g/mol, XLogP of 2.61, 51 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[1,1-bis(2-aminoethyl)piperidin-1-ium-4-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]propanamide;2-aminoethyl-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-dimethylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-[[(1S,2R)-1-hydroxy-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-[[6-(trifluoromethyl)quinolin-3-yl]amino]pentyl]-methylazanium;trichloride;tetrahydrochloride is sourced from PubChem (CID 157145991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).