(2S)-2-amino-4-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide;tris(2-aminoethyl)-[[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]amino]azanium;tris(2-aminoethyl)-[[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoyl]amino]azanium

C120H161F9N28O9+4 — CID 157188820

About (2S)-2-amino-4-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide;tris(2-aminoethyl)-[[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]amino]azanium;tris(2-aminoethyl)-[[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoyl]amino]azanium

(2S)-2-amino-4-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide;tris(2-aminoethyl)-[[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]amino]azanium;tris(2-aminoethyl)-[[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoyl]amino]azanium (PubChem CID 157188820) has the molecular formula C120H161F9N28O9+4 and a molecular weight of 2310.78 g/mol. Its IUPAC name is (2S)-2-amino-4-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide;tris(2-aminoethyl)-[[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]amino]azanium;tris(2-aminoethyl)-[[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoyl]amino]azanium.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide;tris(2-aminoethyl)-[[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]amino]azanium;tris(2-aminoethyl)-[[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoyl]amino]azanium
• PubChem CID: 157188820
• Molecular Formula: C120H161F9N28O9+4
• Molecular Weight: 2310.78 g/mol
• Exact Mass: 2309.28
• IUPAC Name: (2S)-2-amino-4-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide;tris(2-aminoethyl)-[[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]amino]azanium;tris(2-aminoethyl)-[[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoyl]amino]azanium
• SMILES: C[N+]1(CCC[C@H](N)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)Cc2cnc3ccccc3c2)C[C@H](N)[C@@H](N)C1.C[N+]1(CC[C@H](N)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)Cc2cnc3ccccc3c2)C[C@H](N)[C@@H](N)C1.NCC[N+](CCN)(CCN)NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.NCC[N+](CCN)(CCN)NCCC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1
• InChI: InChI=1S/C31H46N8O2.C30H39F3N8O3.C30H37F3N6O2.C29H35F3N6O2/c32-14-18-39(19-15-33,20-16-34)37-17-6-10-27(35)31(41)38-29(13-12-24-7-2-1-3-8-24)30(40)22-25-21-26-9-4-5-11-28(26)36-23-25;31-30(32,33)23-7-5-20(6-8-23)16-26(27(42)17-21-15-22-3-1-2-4-25(22)38-19-21)39-29(44)24(37)18-28(43)40-41(12-9-34,13-10-35)14-11-36;1-39(17-24(35)25(36)18-39)12-4-6-23(34)29(41)38-27(14-19-8-10-22(11-9-19)30(31,32)33)28(40)15-20-13-21-5-2-3-7-26(21)37-16-20;1-38(16-23(34)24(35)17-38)11-10-22(33)28(40)37-26(13-18-6-8-21(9-7-18)29(30,31)32)27(39)14-19-12-20-4-2-3-5-25(20)36-15-19/h1-5,7-9,11,21,23,27,29,37H,6,10,12-20,22,32-35H2;1-8,15,19,24,26H,9-14,16-18,34-37H2,(H-,39,40,43,44);2-3,5,7-11,13,16,23-25,27H,4,6,12,14-15,17-18,34-36H2,1H3;2-9,12,15,22-24,26H,10-11,13-14,16-17,33-35H2,1H3/p+4/t27-,29-;24-,26-;23-,24-,25-,27-;22-,23-,24-,26-/m0000/s1
• InChIKey: APLIUBMMYYGKEA-OFHTYULRSA-R
• XLogP: 5.54
• TPSA: 641.65 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 28
• Rotatable Bonds: 56
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2310.78
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide;tris(2-aminoethyl)-[[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]amino]azanium;tris(2-aminoethyl)-[[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoyl]amino]azanium?

The IUPAC name of (2S)-2-amino-4-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide;tris(2-aminoethyl)-[[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]amino]azanium;tris(2-aminoethyl)-[[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoyl]amino]azanium (CID 157188820) is (2S)-2-amino-4-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide;tris(2-aminoethyl)-[[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]amino]azanium;tris(2-aminoethyl)-[[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoyl]amino]azanium.

What is the SMILES notation for (2S)-2-amino-4-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide;tris(2-aminoethyl)-[[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]amino]azanium;tris(2-aminoethyl)-[[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoyl]amino]azanium?

The canonical SMILES for (2S)-2-amino-4-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide;tris(2-aminoethyl)-[[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]amino]azanium;tris(2-aminoethyl)-[[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoyl]amino]azanium is C[N+]1(CCC[C@H](N)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)Cc2cnc3ccccc3c2)C[C@H](N)[C@@H](N)C1.C[N+]1(CC[C@H](N)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)Cc2cnc3ccccc3c2)C[C@H](N)[C@@H](N)C1.NCC[N+](CCN)(CCN)NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.NCC[N+](CCN)(CCN)NCCC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1.

What is the InChIKey of (2S)-2-amino-4-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide;tris(2-aminoethyl)-[[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]amino]azanium;tris(2-aminoethyl)-[[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoyl]amino]azanium?

The InChIKey is APLIUBMMYYGKEA-OFHTYULRSA-R. The full InChI is InChI=1S/C31H46N8O2.C30H39F3N8O3.C30H37F3N6O2.C29H35F3N6O2/c32-14-18-39(19-15-33,20-16-34)37-17-6-10-27(35)31(41)38-29(13-12-24-7-2-1-3-8-24)30(40)22-25-21-26-9-4-5-11-28(26)36-23-25;31-30(32,33)23-7-5-20(6-8-23)16-26(27(42)17-21-15-22-3-1-2-4-25(22)38-19-21)39-29(44)24(37)18-28(43)40-41(12-9-34,13-10-35)14-11-36;1-39(17-24(35)25(36)18-39)12-4-6-23(34)29(41)38-27(14-19-8-10-22(11-9-19)30(31,32)33)28(40)15-20-13-21-5-2-3-7-26(21)37-16-20;1-38(16-23(34)24(35)17-38)11-10-22(33)28(40)37-26(13-18-6-8-21(9-7-18)29(30,31)32)27(39)14-19-12-20-4-2-3-5-25(20)36-15-19/h1-5,7-9,11,21,23,27,29,37H,6,10,12-20,22,32-35H2;1-8,15,19,24,26H,9-14,16-18,34-37H2,(H-,39,40,43,44);2-3,5,7-11,13,16,23-25,27H,4,6,12,14-15,17-18,34-36H2,1H3;2-9,12,15,22-24,26H,10-11,13-14,16-17,33-35H2,1H3/p+4/t27-,29-;24-,26-;23-,24-,25-,27-;22-,23-,24-,26-/m0000/s1.

What are the key properties of (2S)-2-amino-4-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide;tris(2-aminoethyl)-[[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]amino]azanium;tris(2-aminoethyl)-[[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoyl]amino]azanium?

(2S)-2-amino-4-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide;tris(2-aminoethyl)-[[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]amino]azanium;tris(2-aminoethyl)-[[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoyl]amino]azanium has a molecular weight of 2310.78 g/mol, XLogP of 5.54, 56 rotatable bonds, 20 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-5-[(3S,4S)-3,4-diamino-1-methylpyrrolidin-1-ium-1-yl]-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide;tris(2-aminoethyl)-[[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]amino]azanium;tris(2-aminoethyl)-[[(3S)-3-amino-4-oxo-4-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]butanoyl]amino]azanium is sourced from PubChem (CID 157188820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).