5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

C26H33F2NO4S — CID 90054450

IUPAC5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESC[C@@H](CCCc1ccccc1)[C@H](O)CC[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C26H33F2NO4S/c1-18(7-5-10-19-8-3-2-4-9-19)22(30)14-12-20-17-26(27,28)25(33)29(20)16-6-11-21-13-15-23(34-21)24(31)32/h2-4,8-9,13,15,18,20,22,30H,5-7,10-12,14,16-17H2,1H3,(H,31,32)/t18-,20-,22+/m0/s1
InChIKeyGWWAGJDSDSCGLK-RCZSKKKRSA-N
MW493.62 g/mol
LogP5.42
Rot. Bonds13

About 5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 90054450) has the molecular formula C26H33F2NO4S and a molecular weight of 493.62 g/mol. Its IUPAC name is 5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
PubChem CID90054450
Molecular FormulaC26H33F2NO4S
Molecular Weight493.62 g/mol
Exact Mass493.21
IUPAC Name5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESC[C@@H](CCCc1ccccc1)[C@H](O)CC[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C26H33F2NO4S/c1-18(7-5-10-19-8-3-2-4-9-19)22(30)14-12-20-17-26(27,28)25(33)29(20)16-6-11-21-13-15-23(34-21)24(31)32/h2-4,8-9,13,15,18,20,22,30H,5-7,10-12,14,16-17H2,1H3,(H,31,32)/t18-,20-,22+/m0/s1
InChIKeyGWWAGJDSDSCGLK-RCZSKKKRSA-N
XLogP5.42
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (CID 90054450) is 5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is C[C@@H](CCCc1ccccc1)[C@H](O)CC[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is GWWAGJDSDSCGLK-RCZSKKKRSA-N. The full InChI is InChI=1S/C26H33F2NO4S/c1-18(7-5-10-19-8-3-2-4-9-19)22(30)14-12-20-17-26(27,28)25(33)29(20)16-6-11-21-13-15-23(34-21)24(31)32/h2-4,8-9,13,15,18,20,22,30H,5-7,10-12,14,16-17H2,1H3,(H,31,32)/t18-,20-,22+/m0/s1.
What are the key properties of 5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 493.62 g/mol, XLogP of 5.42, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 90054450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).