[(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate

C26H33F3N2O6S2 — CID 68741957

IUPAC[(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
SMILESCCCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](CC(=O)O)C[N+](C)(C)C)s2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H32N2O4S2.C2HF3O2/c1-5-6-7-8-19-9-11-20(12-10-19)13-14-22-15-16-24(31-22)32(29,30)25-21(17-23(27)28)18-26(2,3)4;3-2(4,5)1(6)7/h9-12,15-16,21,25H,5-8,17-18H2,1-4H3;(H,6,7)/t21-;/m1./s1
InChIKeySPFDUKNLNKCOCO-ZMBIFBSDSA-N
MW590.69 g/mol
LogP3.01
Rot. Bonds11

About [(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate

[(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate (PubChem CID 68741957) has the molecular formula C26H33F3N2O6S2 and a molecular weight of 590.69 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
PubChem CID68741957
Molecular FormulaC26H33F3N2O6S2
Molecular Weight590.69 g/mol
Exact Mass590.17
IUPAC Name[(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
SMILESCCCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](CC(=O)O)C[N+](C)(C)C)s2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H32N2O4S2.C2HF3O2/c1-5-6-7-8-19-9-11-20(12-10-19)13-14-22-15-16-24(31-22)32(29,30)25-21(17-23(27)28)18-26(2,3)4;3-2(4,5)1(6)7/h9-12,15-16,21,25H,5-8,17-18H2,1-4H3;(H,6,7)/t21-;/m1./s1
InChIKeySPFDUKNLNKCOCO-ZMBIFBSDSA-N
XLogP3.01
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.69
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(R)-2-[5-(4-Ethyl-phenylethynyl)-thiophene-2-sulfonylamino]-3-methyl-butyric acid
CID 10810483
(R)-2-[5-(4-Butyl-phenylethynyl)-thiophene-2-sulfonylamino]-3-methyl-butyric acid
CID 11796352
(2S)-2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid
CID 171353809
(R)-3-carboxy-N,N,N-trimethyl-2-(5-(m-tolylethynyl)thiophene-2-sulfonamido)propan-1-aminium 2,2,2-trifluoroacetate
CID 68741254
[3-Carboxy-2-[[5-[2-(3-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68741255
(R)-3-carboxy-N,N,N-trimethyl-2-(5-(3-methylphenethyl)thiophene-2-sulfonamido)propan-1-aminium 2,2,2-trifluoroacetate
CID 68741878
[3-Carboxy-2-[[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68741880
[3-Carboxy-2-[[5-[2-(4-pentylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68741960
[(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68742921
[3-Carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68742923
[(2R)-3-carboxy-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68742976
[3-Carboxy-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
CID 68742979

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate (CID 68741957) is [(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate is CCCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](CC(=O)O)C[N+](C)(C)C)s2)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is SPFDUKNLNKCOCO-ZMBIFBSDSA-N. The full InChI is InChI=1S/C24H32N2O4S2.C2HF3O2/c1-5-6-7-8-19-9-11-20(12-10-19)13-14-22-15-16-24(31-22)32(29,30)25-21(17-23(27)28)18-26(2,3)4;3-2(4,5)1(6)7/h9-12,15-16,21,25H,5-8,17-18H2,1-4H3;(H,6,7)/t21-;/m1./s1.
What are the key properties of [(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?
[(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 590.69 g/mol, XLogP of 3.01, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 68741957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).