S-[(6S)-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-7-[3-(trifluoromethyl)anilino]heptyl] ethanethioate

C21H26F3N3O4S — CID 71538473

IUPACS-[(6S)-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-7-[3-(trifluoromethyl)anilino]heptyl] ethanethioate
SMILESCC(=O)SCCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H26F3N3O4S/c1-13(28)32-11-4-2-3-8-16(27-20(31)17-9-10-18(29)26-17)19(30)25-15-7-5-6-14(12-15)21(22,23)24/h5-7,12,16-17H,2-4,8-11H2,1H3,(H,25,30)(H,26,29)(H,27,31)/t16-,17+/m0/s1
InChIKeyUQQBPYDZZDMSGX-DLBZAZTESA-N
MW473.52 g/mol
LogP3.25
Rot. Bonds10

About S-[(6S)-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-7-[3-(trifluoromethyl)anilino]heptyl] ethanethioate

S-[(6S)-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-7-[3-(trifluoromethyl)anilino]heptyl] ethanethioate (PubChem CID 71538473) has the molecular formula C21H26F3N3O4S and a molecular weight of 473.52 g/mol. Its IUPAC name is S-[(6S)-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-7-[3-(trifluoromethyl)anilino]heptyl] ethanethioate.

Molecular Properties

Compound NameS-[(6S)-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-7-[3-(trifluoromethyl)anilino]heptyl] ethanethioate
PubChem CID71538473
Molecular FormulaC21H26F3N3O4S
Molecular Weight473.52 g/mol
Exact Mass473.16
IUPAC NameS-[(6S)-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-7-[3-(trifluoromethyl)anilino]heptyl] ethanethioate
SMILESCC(=O)SCCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H26F3N3O4S/c1-13(28)32-11-4-2-3-8-16(27-20(31)17-9-10-18(29)26-17)19(30)25-15-7-5-6-14(12-15)21(22,23)24/h5-7,12,16-17H,2-4,8-11H2,1H3,(H,25,30)(H,26,29)(H,27,31)/t16-,17+/m0/s1
InChIKeyUQQBPYDZZDMSGX-DLBZAZTESA-N
XLogP3.25
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(6S)-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-7-[3-(trifluoromethyl)anilino]heptyl] ethanethioate?
The IUPAC name of S-[(6S)-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-7-[3-(trifluoromethyl)anilino]heptyl] ethanethioate (CID 71538473) is S-[(6S)-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-7-[3-(trifluoromethyl)anilino]heptyl] ethanethioate.
What is the SMILES notation for S-[(6S)-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-7-[3-(trifluoromethyl)anilino]heptyl] ethanethioate?
The canonical SMILES for S-[(6S)-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-7-[3-(trifluoromethyl)anilino]heptyl] ethanethioate is CC(=O)SCCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of S-[(6S)-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-7-[3-(trifluoromethyl)anilino]heptyl] ethanethioate?
The InChIKey is UQQBPYDZZDMSGX-DLBZAZTESA-N. The full InChI is InChI=1S/C21H26F3N3O4S/c1-13(28)32-11-4-2-3-8-16(27-20(31)17-9-10-18(29)26-17)19(30)25-15-7-5-6-14(12-15)21(22,23)24/h5-7,12,16-17H,2-4,8-11H2,1H3,(H,25,30)(H,26,29)(H,27,31)/t16-,17+/m0/s1.
What are the key properties of S-[(6S)-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-7-[3-(trifluoromethyl)anilino]heptyl] ethanethioate?
S-[(6S)-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-7-[3-(trifluoromethyl)anilino]heptyl] ethanethioate has a molecular weight of 473.52 g/mol, XLogP of 3.25, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(6S)-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-7-[3-(trifluoromethyl)anilino]heptyl] ethanethioate is sourced from PubChem (CID 71538473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).