7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylsulfanylhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid

C24H33F2NO4S — CID 118160329

IUPAC7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylsulfanylhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESC[C@@H](CCSc1ccccc1)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C24H33F2NO4S/c1-18(14-16-32-20-9-5-4-6-10-20)21(28)13-12-19-17-24(25,26)23(31)27(19)15-8-3-2-7-11-22(29)30/h4-6,9-10,12-13,18-19,21,28H,2-3,7-8,11,14-17H2,1H3,(H,29,30)/b13-12+/t18-,19-,21+/m0/s1
InChIKeySNMVMBCOXYKILE-VGZAARGKSA-N
MW469.59 g/mol
LogP4.99
Rot. Bonds14

About 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylsulfanylhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid

7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylsulfanylhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 118160329) has the molecular formula C24H33F2NO4S and a molecular weight of 469.59 g/mol. Its IUPAC name is 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylsulfanylhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylsulfanylhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID118160329
Molecular FormulaC24H33F2NO4S
Molecular Weight469.59 g/mol
Exact Mass469.21
IUPAC Name7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylsulfanylhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESC[C@@H](CCSc1ccccc1)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C24H33F2NO4S/c1-18(14-16-32-20-9-5-4-6-10-20)21(28)13-12-19-17-24(25,26)23(31)27(19)15-8-3-2-7-11-22(29)30/h4-6,9-10,12-13,18-19,21,28H,2-3,7-8,11,14-17H2,1H3,(H,29,30)/b13-12+/t18-,19-,21+/m0/s1
InChIKeySNMVMBCOXYKILE-VGZAARGKSA-N
XLogP4.99
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylsulfanylhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylsulfanylhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid (CID 118160329) is 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylsulfanylhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylsulfanylhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylsulfanylhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid is C[C@@H](CCSc1ccccc1)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylsulfanylhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is SNMVMBCOXYKILE-VGZAARGKSA-N. The full InChI is InChI=1S/C24H33F2NO4S/c1-18(14-16-32-20-9-5-4-6-10-20)21(28)13-12-19-17-24(25,26)23(31)27(19)15-8-3-2-7-11-22(29)30/h4-6,9-10,12-13,18-19,21,28H,2-3,7-8,11,14-17H2,1H3,(H,29,30)/b13-12+/t18-,19-,21+/m0/s1.
What are the key properties of 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylsulfanylhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylsulfanylhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 469.59 g/mol, XLogP of 4.99, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylsulfanylhex-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 118160329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).