amino-bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium

C29H40F3N8O2+ — CID 25130723

About amino-bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium

amino-bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium (PubChem CID 25130723) has the molecular formula C29H40F3N8O2+ and a molecular weight of 589.69 g/mol. Its IUPAC name is amino-bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium.

Molecular Properties

• Compound Name: amino-bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium
• PubChem CID: 25130723
• Molecular Formula: C29H40F3N8O2+
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.32
• IUPAC Name: amino-bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium
• SMILES: NCC[N+](N)(CCN)CCC[C@H](N)C(=O)N[C@@H](CCc1cccc(C(F)(F)F)c1)C(=O)Nc1cnc2ccccc2c1
• InChI: InChI=1S/C29H39F3N8O2/c30-29(31,32)22-7-3-5-20(17-22)10-11-26(28(42)38-23-18-21-6-1-2-9-25(21)37-19-23)39-27(41)24(35)8-4-14-40(36,15-12-33)16-13-34/h1-3,5-7,9,17-19,24,26H,4,8,10-16,33-36H2,(H-,38,39,41,42)/p+1/t24-,26-/m0/s1
• InChIKey: MFKKDQWYJZTIBC-AHWVRZQESA-O
• XLogP: 2.03
• TPSA: 175.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', '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 amino-bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium?

The IUPAC name of amino-bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium (CID 25130723) is amino-bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium.

What is the SMILES notation for amino-bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium?

The canonical SMILES for amino-bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium is NCC[N+](N)(CCN)CCC[C@H](N)C(=O)N[C@@H](CCc1cccc(C(F)(F)F)c1)C(=O)Nc1cnc2ccccc2c1.

What is the InChIKey of amino-bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium?

The InChIKey is MFKKDQWYJZTIBC-AHWVRZQESA-O. The full InChI is InChI=1S/C29H39F3N8O2/c30-29(31,32)22-7-3-5-20(17-22)10-11-26(28(42)38-23-18-21-6-1-2-9-25(21)37-19-23)39-27(41)24(35)8-4-14-40(36,15-12-33)16-13-34/h1-3,5-7,9,17-19,24,26H,4,8,10-16,33-36H2,(H-,38,39,41,42)/p+1/t24-,26-/m0/s1.

What are the key properties of amino-bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium?

amino-bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium has a molecular weight of 589.69 g/mol, XLogP of 2.03, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for amino-bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium is sourced from PubChem (CID 25130723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).