2-(2-amino-3-pentylquinolin-5-yl)-3-[2-[2-[2-[2-[2-[2-[methyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,3,5,6-tetrafluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid

C43H60F7N3O10 — CID 175747413

IUPAC2-(2-amino-3-pentylquinolin-5-yl)-3-[2-[2-[2-[2-[2-[2-[methyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,3,5,6-tetrafluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCc1cc2c(C(COCCOCCOCCOCCOCCOCCN(C)CCCCC)(C(=O)O)c3c(F)c(F)cc(F)c3F)cccc2nc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C41H59F4N3O8.C2HF3O2/c1-4-6-8-11-30-27-31-32(12-10-13-35(31)47-39(30)46)41(40(49)50,36-37(44)33(42)28-34(43)38(36)45)29-56-26-25-55-24-23-54-22-21-53-20-19-52-18-17-51-16-15-48(3)14-9-7-5-2;3-2(4,5)1(6)7/h10,12-13,27-28H,4-9,11,14-26,29H2,1-3H3,(H2,46,47)(H,49,50);(H,6,7)
InChIKeyUXEVPFRZOCGAOB-UHFFFAOYSA-N
MW911.95 g/mol
LogP7.33
Rot. Bonds31

About 2-(2-amino-3-pentylquinolin-5-yl)-3-[2-[2-[2-[2-[2-[2-[methyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,3,5,6-tetrafluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid

2-(2-amino-3-pentylquinolin-5-yl)-3-[2-[2-[2-[2-[2-[2-[methyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,3,5,6-tetrafluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175747413) has the molecular formula C43H60F7N3O10 and a molecular weight of 911.95 g/mol. Its IUPAC name is 2-(2-amino-3-pentylquinolin-5-yl)-3-[2-[2-[2-[2-[2-[2-[methyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,3,5,6-tetrafluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-amino-3-pentylquinolin-5-yl)-3-[2-[2-[2-[2-[2-[2-[methyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,3,5,6-tetrafluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID175747413
Molecular FormulaC43H60F7N3O10
Molecular Weight911.95 g/mol
Exact Mass911.42
IUPAC Name2-(2-amino-3-pentylquinolin-5-yl)-3-[2-[2-[2-[2-[2-[2-[methyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,3,5,6-tetrafluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCc1cc2c(C(COCCOCCOCCOCCOCCOCCN(C)CCCCC)(C(=O)O)c3c(F)c(F)cc(F)c3F)cccc2nc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C41H59F4N3O8.C2HF3O2/c1-4-6-8-11-30-27-31-32(12-10-13-35(31)47-39(30)46)41(40(49)50,36-37(44)33(42)28-34(43)38(36)45)29-56-26-25-55-24-23-54-22-21-53-20-19-52-18-17-51-16-15-48(3)14-9-7-5-2;3-2(4,5)1(6)7/h10,12-13,27-28H,4-9,11,14-26,29H2,1-3H3,(H2,46,47)(H,49,50);(H,6,7)
InChIKeyUXEVPFRZOCGAOB-UHFFFAOYSA-N
XLogP7.33
TPSA172.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.95
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-(2-amino-3-pentylquinolin-5-yl)-3-[2-[2-[2-[2-[2-[2-[methyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,3,5,6-tetrafluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one;(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162037190
3-[2-[3-[4-[(2,3-diaminoquinolin-4-yl)-pentylamino]butyl-methylamino]propoxy]ethoxy]propanoic acid
CID 142457279
5-benzyl-3-pentylquinolin-2-amine
CID 122192094
3-octylquinolin-2-amine
CID 23131231
S-methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanethioate
CID 164973843
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[5-(2-amino-3-pentylquinolin-5-yl)pentylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 129226246
bis[2-[decyl(methyl)amino]ethyl] benzene-1,3-dicarboxylate
CID 139953722
N-[2-[3-[5-(2-amino-3-pentylquinolin-5-yl)pentylamino]-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 129200097
bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid
CID 173427638
1-[3-benzyl-4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]-2,2,2-trifluoroethanone
CID 18319035
(2,3,4,5,6-pentafluorophenyl) 6-[[(2S)-1-[[(2S)-1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate;2,2,2-trifluoroacetic acid
CID 129218684
tridecyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731222

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-pentylquinolin-5-yl)-3-[2-[2-[2-[2-[2-[2-[methyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,3,5,6-tetrafluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-amino-3-pentylquinolin-5-yl)-3-[2-[2-[2-[2-[2-[2-[methyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,3,5,6-tetrafluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid (CID 175747413) is 2-(2-amino-3-pentylquinolin-5-yl)-3-[2-[2-[2-[2-[2-[2-[methyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,3,5,6-tetrafluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-amino-3-pentylquinolin-5-yl)-3-[2-[2-[2-[2-[2-[2-[methyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,3,5,6-tetrafluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-amino-3-pentylquinolin-5-yl)-3-[2-[2-[2-[2-[2-[2-[methyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,3,5,6-tetrafluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid is CCCCCc1cc2c(C(COCCOCCOCCOCCOCCOCCN(C)CCCCC)(C(=O)O)c3c(F)c(F)cc(F)c3F)cccc2nc1N.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-amino-3-pentylquinolin-5-yl)-3-[2-[2-[2-[2-[2-[2-[methyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,3,5,6-tetrafluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UXEVPFRZOCGAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59F4N3O8.C2HF3O2/c1-4-6-8-11-30-27-31-32(12-10-13-35(31)47-39(30)46)41(40(49)50,36-37(44)33(42)28-34(43)38(36)45)29-56-26-25-55-24-23-54-22-21-53-20-19-52-18-17-51-16-15-48(3)14-9-7-5-2;3-2(4,5)1(6)7/h10,12-13,27-28H,4-9,11,14-26,29H2,1-3H3,(H2,46,47)(H,49,50);(H,6,7).
What are the key properties of 2-(2-amino-3-pentylquinolin-5-yl)-3-[2-[2-[2-[2-[2-[2-[methyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,3,5,6-tetrafluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid?
2-(2-amino-3-pentylquinolin-5-yl)-3-[2-[2-[2-[2-[2-[2-[methyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,3,5,6-tetrafluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 911.95 g/mol, XLogP of 7.33, 31 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-pentylquinolin-5-yl)-3-[2-[2-[2-[2-[2-[2-[methyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,3,5,6-tetrafluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175747413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).