N'-(2-aminoethyl)-2-[(2-amino-3-hydroxypropanoyl)amino]-N-[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide

C31H38F3N7O5 — CID 90804848

About N'-(2-aminoethyl)-2-[(2-amino-3-hydroxypropanoyl)amino]-N-[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide

N'-(2-aminoethyl)-2-[(2-amino-3-hydroxypropanoyl)amino]-N-[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide (PubChem CID 90804848) has the molecular formula C31H38F3N7O5 and a molecular weight of 645.68 g/mol. Its IUPAC name is N'-(2-aminoethyl)-2-[(2-amino-3-hydroxypropanoyl)amino]-N-[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide.

Molecular Properties

• Compound Name: N'-(2-aminoethyl)-2-[(2-amino-3-hydroxypropanoyl)amino]-N-[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide
• PubChem CID: 90804848
• Molecular Formula: C31H38F3N7O5
• Molecular Weight: 645.68 g/mol
• Exact Mass: 645.29
• IUPAC Name: N'-(2-aminoethyl)-2-[(2-amino-3-hydroxypropanoyl)amino]-N-[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide
• SMILES: [CH2-]CCN(CCN)C(=O)CC(NC(=O)C(N)CO)C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1c[nH+]c2ccccc2c1
• InChI: InChI=1S/C31H37F3N7O5/c1-2-12-41(13-11-35)27(43)16-26(39-28(44)23(36)18-42)30(46)40-25(14-19-7-9-21(10-8-19)31(32,33)34)29(45)38-22-15-20-5-3-4-6-24(20)37-17-22/h3-10,15,17,23,25-26,42H,1-2,11-14,16,18,35-36H2,(H,38,45)(H,39,44)(H,40,46)/q-1/p+1
• InChIKey: QTNIWONTTCWTSE-UHFFFAOYSA-O
• XLogP: 0.54
• TPSA: 194.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.68
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)-2-[(2-amino-3-hydroxypropanoyl)amino]-N-[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide?

The IUPAC name of N'-(2-aminoethyl)-2-[(2-amino-3-hydroxypropanoyl)amino]-N-[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide (CID 90804848) is N'-(2-aminoethyl)-2-[(2-amino-3-hydroxypropanoyl)amino]-N-[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide.

What is the SMILES notation for N'-(2-aminoethyl)-2-[(2-amino-3-hydroxypropanoyl)amino]-N-[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide?

The canonical SMILES for N'-(2-aminoethyl)-2-[(2-amino-3-hydroxypropanoyl)amino]-N-[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide is [CH2-]CCN(CCN)C(=O)CC(NC(=O)C(N)CO)C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1c[nH+]c2ccccc2c1.

What is the InChIKey of N'-(2-aminoethyl)-2-[(2-amino-3-hydroxypropanoyl)amino]-N-[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide?

The InChIKey is QTNIWONTTCWTSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H37F3N7O5/c1-2-12-41(13-11-35)27(43)16-26(39-28(44)23(36)18-42)30(46)40-25(14-19-7-9-21(10-8-19)31(32,33)34)29(45)38-22-15-20-5-3-4-6-24(20)37-17-22/h3-10,15,17,23,25-26,42H,1-2,11-14,16,18,35-36H2,(H,38,45)(H,39,44)(H,40,46)/q-1/p+1.

What are the key properties of N'-(2-aminoethyl)-2-[(2-amino-3-hydroxypropanoyl)amino]-N-[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide?

N'-(2-aminoethyl)-2-[(2-amino-3-hydroxypropanoyl)amino]-N-[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide has a molecular weight of 645.68 g/mol, XLogP of 0.54, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminoethyl)-2-[(2-amino-3-hydroxypropanoyl)amino]-N-[1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide is sourced from PubChem (CID 90804848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).