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

C30H40F3N6O3+ — CID 157145993

About 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-[[(1S,2R)-1-hydroxy-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium (PubChem CID 157145993) has the molecular formula C30H40F3N6O3+ and a molecular weight of 589.68 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157145993
• Molecular Formula: C30H40F3N6O3+
• Molecular Weight: 589.68 g/mol
• Exact Mass: 589.31
• IUPAC Name: 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
• SMILES: 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
• InChI: InChI=1S/C30H39F3N6O3/c1-39(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/h2-3,5,7-11,17,19,24,27-28,41H,4,6,12-16,18,34-36H2,1H3/p+1/t24-,27-,28-/m0/s1
• InChIKey: TWFPJMKLDZYSRV-WIRXVTQYSA-O
• XLogP: 2.06
• TPSA: 157.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.68
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 157145993) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is 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.

What is the InChIKey of 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?

The InChIKey is TWFPJMKLDZYSRV-WIRXVTQYSA-O. The full InChI is InChI=1S/C30H39F3N6O3/c1-39(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/h2-3,5,7-11,17,19,24,27-28,41H,4,6,12-16,18,34-36H2,1H3/p+1/t24-,27-,28-/m0/s1.

What are the key properties of 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-[[(1S,2R)-1-hydroxy-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-5-oxopentyl]-methylazanium has a molecular weight of 589.68 g/mol, XLogP of 2.06, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157145993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).