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

C26H33NO4S — CID 118691870

IUPAC5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESC[C@@H](CCCc1ccccc1)[C@H](O)C=C[C@H]1CCC(=O)N1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C26H33NO4S/c1-19(7-5-10-20-8-3-2-4-9-20)23(28)15-12-21-13-17-25(29)27(21)18-6-11-22-14-16-24(32-22)26(30)31/h2-4,8-9,12,14-16,19,21,23,28H,5-7,10-11,13,17-18H2,1H3,(H,30,31)/t19-,21-,23+/m0/s1
InChIKeyUFEKCCMQUIWXBK-IEIRFRATSA-N
MW455.62 g/mol
LogP4.95
Rot. Bonds12

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

5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 118691870) has the molecular formula C26H33NO4S and a molecular weight of 455.62 g/mol. Its IUPAC name is 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
PubChem CID118691870
Molecular FormulaC26H33NO4S
Molecular Weight455.62 g/mol
Exact Mass455.21
IUPAC Name5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESC[C@@H](CCCc1ccccc1)[C@H](O)C=C[C@H]1CCC(=O)N1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C26H33NO4S/c1-19(7-5-10-20-8-3-2-4-9-20)23(28)15-12-21-13-17-25(29)27(21)18-6-11-22-14-16-24(32-22)26(30)31/h2-4,8-9,12,14-16,19,21,23,28H,5-7,10-11,13,17-18H2,1H3,(H,30,31)/t19-,21-,23+/m0/s1
InChIKeyUFEKCCMQUIWXBK-IEIRFRATSA-N
XLogP4.95
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118691715
5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118691890
5-[3-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 158409013
methyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118691788
5-[3-[(2R)-2-[(E,3S)-3-hydroxy-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90454928
5-[3-[2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90424980
5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90451526
5-[3-[3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118160197
5-[3-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid
CID 118691795
5-[3-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118160012
5-[3-[(5R)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118160175
7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691782

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (CID 118691870) is 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is C[C@@H](CCCc1ccccc1)[C@H](O)C=C[C@H]1CCC(=O)N1CCCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is UFEKCCMQUIWXBK-IEIRFRATSA-N. The full InChI is InChI=1S/C26H33NO4S/c1-19(7-5-10-20-8-3-2-4-9-20)23(28)15-12-21-13-17-25(29)27(21)18-6-11-22-14-16-24(32-22)26(30)31/h2-4,8-9,12,14-16,19,21,23,28H,5-7,10-11,13,17-18H2,1H3,(H,30,31)/t19-,21-,23+/m0/s1.
What are the key properties of 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 455.62 g/mol, XLogP of 4.95, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118691870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).