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

C26H37F3N2O6S2 — CID 68742921

IUPAC[(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
SMILESCCCCCc1ccc(CCc2ccc(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/C24H36N2O4S2.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,5-8,13-14,17-18H2,1-4H3;(H,6,7)/t21-;/m1./s1
InChIKeySFQUAULNUNWVRK-ZMBIFBSDSA-N
MW594.72 g/mol
LogP3.39
Rot. Bonds14

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

[(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate (PubChem CID 68742921) has the molecular formula C26H37F3N2O6S2 and a molecular weight of 594.72 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
PubChem CID68742921
Molecular FormulaC26H37F3N2O6S2
Molecular Weight594.72 g/mol
Exact Mass594.20
IUPAC Name[(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate
SMILESCCCCCc1ccc(CCc2ccc(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/C24H36N2O4S2.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,5-8,13-14,17-18H2,1-4H3;(H,6,7)/t21-;/m1./s1
InChIKeySFQUAULNUNWVRK-ZMBIFBSDSA-N
XLogP3.39
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.72
LogP ≤ 53.39
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate (CID 68742921) is [(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate is CCCCCc1ccc(CCc2ccc(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)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is SFQUAULNUNWVRK-ZMBIFBSDSA-N. The full InChI is InChI=1S/C24H36N2O4S2.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,5-8,13-14,17-18H2,1-4H3;(H,6,7)/t21-;/m1./s1.
What are the key properties of [(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate?
[(2R)-3-carboxy-2-[[5-[2-(4-pentylphenyl)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 594.72 g/mol, XLogP of 3.39, 14 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)ethyl]thiophen-2-yl]sulfonylamino]propyl]-trimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 68742921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).