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

C31H43F3N7O2S+ — CID 25130390

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

bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-(3-sulfanylpropyl)azanium (PubChem CID 25130390) has the molecular formula C31H43F3N7O2S+ and a molecular weight of 634.79 g/mol. Its IUPAC name is bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-(3-sulfanylpropyl)azanium.

Molecular Properties

• Compound Name: bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-(3-sulfanylpropyl)azanium
• PubChem CID: 25130390
• Molecular Formula: C31H43F3N7O2S+
• Molecular Weight: 634.79 g/mol
• Exact Mass: 634.31
• IUPAC Name: bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-(3-sulfanylpropyl)azanium
• SMILES: NCC[N+](CCN)(CCCS)CCC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
• InChI: InChI=1S/C31H42F3N7O2S/c32-31(33,34)24-10-8-22(9-11-24)19-28(30(43)39-25-20-23-5-1-2-7-27(23)38-21-25)40-29(42)26(37)6-3-14-41(16-12-35,17-13-36)15-4-18-44/h1-2,5,7-11,20-21,26,28H,3-4,6,12-19,35-37H2,(H2-,39,40,42,43,44)/p+1/t26-,28+/m0/s1
• InChIKey: JGYIZTBTQHIMJC-XTEPFMGCSA-O
• XLogP: 3.08
• TPSA: 149.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.79
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-(3-sulfanylpropyl)azanium?

The IUPAC name of bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-(3-sulfanylpropyl)azanium (CID 25130390) is bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-(3-sulfanylpropyl)azanium.

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

The canonical SMILES for bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-(3-sulfanylpropyl)azanium is NCC[N+](CCN)(CCCS)CCC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.

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

The InChIKey is JGYIZTBTQHIMJC-XTEPFMGCSA-O. The full InChI is InChI=1S/C31H42F3N7O2S/c32-31(33,34)24-10-8-22(9-11-24)19-28(30(43)39-25-20-23-5-1-2-7-27(23)38-21-25)40-29(42)26(37)6-3-14-41(16-12-35,17-13-36)15-4-18-44/h1-2,5,7-11,20-21,26,28H,3-4,6,12-19,35-37H2,(H2-,39,40,42,43,44)/p+1/t26-,28+/m0/s1.

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

bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-(3-sulfanylpropyl)azanium has a molecular weight of 634.79 g/mol, XLogP of 3.08, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-(3-sulfanylpropyl)azanium is sourced from PubChem (CID 25130390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).