(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-quinolin-3-ylpentanediamide

C28H34F3N7O3 — CID 90956896

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-quinolin-3-ylpentanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-quinolin-3-ylpentanediamide (PubChem CID 90956896) has the molecular formula C28H34F3N7O3 and a molecular weight of 573.62 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-quinolin-3-ylpentanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-quinolin-3-ylpentanediamide
• PubChem CID: 90956896
• Molecular Formula: C28H34F3N7O3
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.27
• IUPAC Name: (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-quinolin-3-ylpentanediamide
• SMILES: NCCN(CCN)C(=O)CC[C@@](N)(C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(N)=O)c1cnc2ccccc2c1
• InChI: InChI=1S/C28H34F3N7O3/c29-28(30,31)20-7-5-18(6-8-20)15-23(25(34)40)37-26(41)27(35,10-9-24(39)38(13-11-32)14-12-33)21-16-19-3-1-2-4-22(19)36-17-21/h1-8,16-17,23H,9-15,32-33,35H2,(H2,34,40)(H,37,41)/t23-,27-/m0/s1
• InChIKey: VJQCXOIXPNTCKP-HOFKKMOUSA-N
• XLogP: 1.15
• TPSA: 183.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-quinolin-3-ylpentanediamide?

The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-quinolin-3-ylpentanediamide (CID 90956896) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-quinolin-3-ylpentanediamide.

What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-quinolin-3-ylpentanediamide?

The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-quinolin-3-ylpentanediamide is NCCN(CCN)C(=O)CC[C@@](N)(C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(N)=O)c1cnc2ccccc2c1.

What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-quinolin-3-ylpentanediamide?

The InChIKey is VJQCXOIXPNTCKP-HOFKKMOUSA-N. The full InChI is InChI=1S/C28H34F3N7O3/c29-28(30,31)20-7-5-18(6-8-20)15-23(25(34)40)37-26(41)27(35,10-9-24(39)38(13-11-32)14-12-33)21-16-19-3-1-2-4-22(19)36-17-21/h1-8,16-17,23H,9-15,32-33,35H2,(H2,34,40)(H,37,41)/t23-,27-/m0/s1.

What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-quinolin-3-ylpentanediamide?

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-quinolin-3-ylpentanediamide has a molecular weight of 573.62 g/mol, XLogP of 1.15, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-quinolin-3-ylpentanediamide is sourced from PubChem (CID 90956896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).