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

C29H36F3N7O3 — CID 59868568

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

2-amino-N',N'-bis(2-aminoethyl)-N-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide (PubChem CID 59868568) has the molecular formula C29H36F3N7O3 and a molecular weight of 587.65 g/mol. Its IUPAC name is 2-amino-N',N'-bis(2-aminoethyl)-N-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: 2-amino-N',N'-bis(2-aminoethyl)-N-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
• PubChem CID: 59868568
• Molecular Formula: C29H36F3N7O3
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.28
• IUPAC Name: 2-amino-N',N'-bis(2-aminoethyl)-N-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide
• SMILES: CN(C(=O)C(N)CCC(=O)N(CCN)CCN)[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
• InChI: InChI=1S/C29H36F3N7O3/c1-38(28(42)23(35)10-11-26(40)39(14-12-33)15-13-34)25(16-19-6-8-21(9-7-19)29(30,31)32)27(41)37-22-17-20-4-2-3-5-24(20)36-18-22/h2-9,17-18,23,25H,10-16,33-35H2,1H3,(H,37,41)/t23?,25-/m0/s1
• InChIKey: XJKZMHJKAUTVDO-YNMFNDETSA-N
• XLogP: 2.12
• TPSA: 160.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-amino-N',N'-bis(2-aminoethyl)-N-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide (CID 59868568) is 2-amino-N',N'-bis(2-aminoethyl)-N-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide.

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

The canonical SMILES for 2-amino-N',N'-bis(2-aminoethyl)-N-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide is CN(C(=O)C(N)CCC(=O)N(CCN)CCN)[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.

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

The InChIKey is XJKZMHJKAUTVDO-YNMFNDETSA-N. The full InChI is InChI=1S/C29H36F3N7O3/c1-38(28(42)23(35)10-11-26(40)39(14-12-33)15-13-34)25(16-19-6-8-21(9-7-19)29(30,31)32)27(41)37-22-17-20-4-2-3-5-24(20)36-18-22/h2-9,17-18,23,25H,10-16,33-35H2,1H3,(H,37,41)/t23?,25-/m0/s1.

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

2-amino-N',N'-bis(2-aminoethyl)-N-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide has a molecular weight of 587.65 g/mol, XLogP of 2.12, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N',N'-bis(2-aminoethyl)-N-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanediamide is sourced from PubChem (CID 59868568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).