bis(2-aminoethyl)-[4-[(2S)-2-amino-3-oxo-3-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]propyl]phenyl]-methylazanium

C34H40F3N6O2+ — CID 158316052

About bis(2-aminoethyl)-[4-[(2S)-2-amino-3-oxo-3-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]propyl]phenyl]-methylazanium

bis(2-aminoethyl)-[4-[(2S)-2-amino-3-oxo-3-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]propyl]phenyl]-methylazanium (PubChem CID 158316052) has the molecular formula C34H40F3N6O2+ and a molecular weight of 621.73 g/mol. Its IUPAC name is bis(2-aminoethyl)-[4-[(2S)-2-amino-3-oxo-3-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]propyl]phenyl]-methylazanium.

Molecular Properties

• Compound Name: bis(2-aminoethyl)-[4-[(2S)-2-amino-3-oxo-3-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]propyl]phenyl]-methylazanium
• PubChem CID: 158316052
• Molecular Formula: C34H40F3N6O2+
• Molecular Weight: 621.73 g/mol
• Exact Mass: 621.32
• IUPAC Name: bis(2-aminoethyl)-[4-[(2S)-2-amino-3-oxo-3-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]propyl]phenyl]-methylazanium
• SMILES: C[N+](CCN)(CCN)c1ccc(C[C@H](N)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)Cc2cnc3ccccc3c2)cc1
• InChI: InChI=1S/C34H39F3N6O2/c1-43(16-14-38,17-15-39)28-12-8-23(9-13-28)19-29(40)33(45)42-31(20-24-6-10-27(11-7-24)34(35,36)37)32(44)21-25-18-26-4-2-3-5-30(26)41-22-25/h2-13,18,22,29,31H,14-17,19-21,38-40H2,1H3/p+1/t29-,31-/m0/s1
• InChIKey: DPIJZOZYMPEFNH-SMCANUKXSA-O
• XLogP: 3.52
• TPSA: 137.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.73
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-aminoethyl)-[4-[(2S)-2-amino-3-oxo-3-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]propyl]phenyl]-methylazanium?

The IUPAC name of bis(2-aminoethyl)-[4-[(2S)-2-amino-3-oxo-3-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]propyl]phenyl]-methylazanium (CID 158316052) is bis(2-aminoethyl)-[4-[(2S)-2-amino-3-oxo-3-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]propyl]phenyl]-methylazanium.

What is the SMILES notation for bis(2-aminoethyl)-[4-[(2S)-2-amino-3-oxo-3-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]propyl]phenyl]-methylazanium?

The canonical SMILES for bis(2-aminoethyl)-[4-[(2S)-2-amino-3-oxo-3-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]propyl]phenyl]-methylazanium is C[N+](CCN)(CCN)c1ccc(C[C@H](N)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)Cc2cnc3ccccc3c2)cc1.

What is the InChIKey of bis(2-aminoethyl)-[4-[(2S)-2-amino-3-oxo-3-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]propyl]phenyl]-methylazanium?

The InChIKey is DPIJZOZYMPEFNH-SMCANUKXSA-O. The full InChI is InChI=1S/C34H39F3N6O2/c1-43(16-14-38,17-15-39)28-12-8-23(9-13-28)19-29(40)33(45)42-31(20-24-6-10-27(11-7-24)34(35,36)37)32(44)21-25-18-26-4-2-3-5-30(26)41-22-25/h2-13,18,22,29,31H,14-17,19-21,38-40H2,1H3/p+1/t29-,31-/m0/s1.

What are the key properties of bis(2-aminoethyl)-[4-[(2S)-2-amino-3-oxo-3-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]propyl]phenyl]-methylazanium?

bis(2-aminoethyl)-[4-[(2S)-2-amino-3-oxo-3-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]propyl]phenyl]-methylazanium has a molecular weight of 621.73 g/mol, XLogP of 3.52, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-aminoethyl)-[4-[(2S)-2-amino-3-oxo-3-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]propyl]phenyl]-methylazanium is sourced from PubChem (CID 158316052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).