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]-(carboxymethyl)azanium

C30H39F3N7O4+ — CID 88564738

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]-(carboxymethyl)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]-(carboxymethyl)azanium (PubChem CID 88564738) has the molecular formula C30H39F3N7O4+ and a molecular weight of 618.68 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]-(carboxymethyl)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]-(carboxymethyl)azanium
• PubChem CID: 88564738
• Molecular Formula: C30H39F3N7O4+
• Molecular Weight: 618.68 g/mol
• Exact Mass: 618.30
• 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]-(carboxymethyl)azanium
• SMILES: NCC[N+](CCN)(CCC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1)CC(=O)O
• InChI: InChI=1S/C30H38F3N7O4/c31-30(32,33)22-9-7-20(8-10-22)16-26(29(44)38-23-17-21-4-1-2-6-25(21)37-18-23)39-28(43)24(36)5-3-13-40(14-11-34,15-12-35)19-27(41)42/h1-2,4,6-10,17-18,24,26H,3,5,11-16,19,34-36H2,(H2-,38,39,41,42,43,44)/p+1/t24-,26+/m0/s1
• InChIKey: JRRRQHSISAVDGU-AZGAKELHSA-O
• XLogP: 1.85
• TPSA: 186.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.68
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	6
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-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-(carboxymethyl)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]-(carboxymethyl)azanium (CID 88564738) 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]-(carboxymethyl)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]-(carboxymethyl)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]-(carboxymethyl)azanium is NCC[N+](CCN)(CCC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1)CC(=O)O.

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]-(carboxymethyl)azanium?

The InChIKey is JRRRQHSISAVDGU-AZGAKELHSA-O. The full InChI is InChI=1S/C30H38F3N7O4/c31-30(32,33)22-9-7-20(8-10-22)16-26(29(44)38-23-17-21-4-1-2-6-25(21)37-18-23)39-28(43)24(36)5-3-13-40(14-11-34,15-12-35)19-27(41)42/h1-2,4,6-10,17-18,24,26H,3,5,11-16,19,34-36H2,(H2-,38,39,41,42,43,44)/p+1/t24-,26+/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]-(carboxymethyl)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]-(carboxymethyl)azanium has a molecular weight of 618.68 g/mol, XLogP of 1.85, 16 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]-(carboxymethyl)azanium is sourced from PubChem (CID 88564738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).