[(3S,4S)-4-acetyloxy-5-oxo-1-(5-phenylpent-4-ynyl)-2-phenylsulfanylpyrrolidin-3-yl] acetate

C25H25NO5S — CID 14238949

IUPAC[(3S,4S)-4-acetyloxy-5-oxo-1-(5-phenylpent-4-ynyl)-2-phenylsulfanylpyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)N(CCCC#Cc2ccccc2)C(Sc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C25H25NO5S/c1-18(27)30-22-23(31-19(2)28)25(32-21-15-9-4-10-16-21)26(24(22)29)17-11-5-8-14-20-12-6-3-7-13-20/h3-4,6-7,9-10,12-13,15-16,22-23,25H,5,11,17H2,1-2H3/t22-,23-,25?/m0/s1
InChIKeyAPZBOJJSUCTCNX-REQUTJCGSA-N
MW451.54 g/mol
LogP3.64
Rot. Bonds7

About [(3S,4S)-4-acetyloxy-5-oxo-1-(5-phenylpent-4-ynyl)-2-phenylsulfanylpyrrolidin-3-yl] acetate

[(3S,4S)-4-acetyloxy-5-oxo-1-(5-phenylpent-4-ynyl)-2-phenylsulfanylpyrrolidin-3-yl] acetate (PubChem CID 14238949) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is [(3S,4S)-4-acetyloxy-5-oxo-1-(5-phenylpent-4-ynyl)-2-phenylsulfanylpyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-4-acetyloxy-5-oxo-1-(5-phenylpent-4-ynyl)-2-phenylsulfanylpyrrolidin-3-yl] acetate
PubChem CID14238949
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name[(3S,4S)-4-acetyloxy-5-oxo-1-(5-phenylpent-4-ynyl)-2-phenylsulfanylpyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)N(CCCC#Cc2ccccc2)C(Sc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C25H25NO5S/c1-18(27)30-22-23(31-19(2)28)25(32-21-15-9-4-10-16-21)26(24(22)29)17-11-5-8-14-20-12-6-3-7-13-20/h3-4,6-7,9-10,12-13,15-16,22-23,25H,5,11,17H2,1-2H3/t22-,23-,25?/m0/s1
InChIKeyAPZBOJJSUCTCNX-REQUTJCGSA-N
XLogP3.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-benzyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate
CID 10947841
[(3R,4R)-4-acetyloxy-1-[4-[methyl(diphenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate
CID 23624449
[(3R,4R)-4-acetyloxy-1-[4-[dimethyl(phenyl)silyl]-4-oxobutyl]-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate
CID 102325262

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-acetyloxy-5-oxo-1-(5-phenylpent-4-ynyl)-2-phenylsulfanylpyrrolidin-3-yl] acetate?
The IUPAC name of [(3S,4S)-4-acetyloxy-5-oxo-1-(5-phenylpent-4-ynyl)-2-phenylsulfanylpyrrolidin-3-yl] acetate (CID 14238949) is [(3S,4S)-4-acetyloxy-5-oxo-1-(5-phenylpent-4-ynyl)-2-phenylsulfanylpyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S,4S)-4-acetyloxy-5-oxo-1-(5-phenylpent-4-ynyl)-2-phenylsulfanylpyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S,4S)-4-acetyloxy-5-oxo-1-(5-phenylpent-4-ynyl)-2-phenylsulfanylpyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1C(=O)N(CCCC#Cc2ccccc2)C(Sc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4S)-4-acetyloxy-5-oxo-1-(5-phenylpent-4-ynyl)-2-phenylsulfanylpyrrolidin-3-yl] acetate?
The InChIKey is APZBOJJSUCTCNX-REQUTJCGSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-18(27)30-22-23(31-19(2)28)25(32-21-15-9-4-10-16-21)26(24(22)29)17-11-5-8-14-20-12-6-3-7-13-20/h3-4,6-7,9-10,12-13,15-16,22-23,25H,5,11,17H2,1-2H3/t22-,23-,25?/m0/s1.
What are the key properties of [(3S,4S)-4-acetyloxy-5-oxo-1-(5-phenylpent-4-ynyl)-2-phenylsulfanylpyrrolidin-3-yl] acetate?
[(3S,4S)-4-acetyloxy-5-oxo-1-(5-phenylpent-4-ynyl)-2-phenylsulfanylpyrrolidin-3-yl] acetate has a molecular weight of 451.54 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-acetyloxy-5-oxo-1-(5-phenylpent-4-ynyl)-2-phenylsulfanylpyrrolidin-3-yl] acetate is sourced from PubChem (CID 14238949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).