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]-methylazanium

C29H39F3N7O2+ — CID 25058865

IUPACbis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium
SMILESC[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C29H38F3N7O2/c1-39(15-12-33,16-13-34)14-4-6-24(35)27(40)38-26(17-20-8-10-22(11-9-20)29(30,31)32)28(41)37-23-18-21-5-2-3-7-25(21)36-19-23/h2-3,5,7-11,18-19,24,26H,4,6,12-17,33-35H2,1H3,(H-,37,38,40,41)/p+1/t24-,26+/m0/s1
InChIKeyAWQLAQSYKAFLDY-AZGAKELHSA-O
MW574.67 g/mol
LogP2.39
Rot. Bonds14

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]-methylazanium

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]-methylazanium (PubChem CID 25058865) has the molecular formula C29H39F3N7O2+ and a molecular weight of 574.67 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]-methylazanium.

Molecular Properties

Compound Namebis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium
PubChem CID25058865
Molecular FormulaC29H39F3N7O2+
Molecular Weight574.67 g/mol
Exact Mass574.31
IUPAC Namebis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium
SMILESC[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C29H38F3N7O2/c1-39(15-12-33,16-13-34)14-4-6-24(35)27(40)38-26(17-20-8-10-22(11-9-20)29(30,31)32)28(41)37-23-18-21-5-2-3-7-25(21)36-19-23/h2-3,5,7-11,18-19,24,26H,4,6,12-17,33-35H2,1H3,(H-,37,38,40,41)/p+1/t24-,26+/m0/s1
InChIKeyAWQLAQSYKAFLDY-AZGAKELHSA-O
XLogP2.39
TPSA149.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.67
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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]-methylazanium with MolForge

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Related Compounds

(S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide
CID 5326914
4-tert-butyl-N-(quinolin-3-yl)benzamide
CID 797382
4-butyl-N-(quinolin-3-yl)benzamide
CID 1860395
4-propyl-N-quinolin-3-ylbenzamide
CID 4298023
4-nonyl-N-quinolin-3-ylbenzamide
CID 4375060
N-[3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 16478638
(2S)-8-oxo-2-[3-(piperidin-1-yl)propanamido]-N-(quinolin-3-yl)nonanamide
CID 25023792
4-(cyclohexylamino)-N-quinolin-3-ylbenzamide
CID 44450288
4-[methyl(nonyl)amino]-N-quinolin-3-ylbenzamide
CID 44450300
4-[methyl(octyl)amino]-N-quinolin-3-ylbenzamide
CID 44450313
4-[hexyl(methyl)amino]-N-quinolin-3-ylbenzamide
CID 44450322
4-[butyl(methyl)amino]-N-quinolin-3-ylbenzamide
CID 44450336

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]-methylazanium?
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]-methylazanium (CID 25058865) 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]-methylazanium.
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]-methylazanium?
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]-methylazanium is C[N+](CCN)(CCN)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]-methylazanium?
The InChIKey is AWQLAQSYKAFLDY-AZGAKELHSA-O. The full InChI is InChI=1S/C29H38F3N7O2/c1-39(15-12-33,16-13-34)14-4-6-24(35)27(40)38-26(17-20-8-10-22(11-9-20)29(30,31)32)28(41)37-23-18-21-5-2-3-7-25(21)36-19-23/h2-3,5,7-11,18-19,24,26H,4,6,12-17,33-35H2,1H3,(H-,37,38,40,41)/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]-methylazanium?
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]-methylazanium has a molecular weight of 574.67 g/mol, XLogP of 2.39, 14 rotatable bonds, 5 hydrogen bond donors, and 6 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]-methylazanium is sourced from PubChem (CID 25058865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).