3-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid

C28H31NO4 — CID 118896730

IUPAC3-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid
SMILESC[C@@H](CC#Cc1ccccc1)[C@H](O)C=C[C@H]1CCC(=O)N1CCCc1cccc(C(=O)O)c1
InChIInChI=1S/C28H31NO4/c1-21(8-5-11-22-9-3-2-4-10-22)26(30)17-15-25-16-18-27(31)29(25)19-7-13-23-12-6-14-24(20-23)28(32)33/h2-4,6,9-10,12,14-15,17,20-21,25-26,30H,7-8,13,16,18-19H2,1H3,(H,32,33)/t21-,25-,26+/m0/s1
InChIKeyLCDPIZFPSKLUFI-OUIFVKKZSA-N
MW445.56 g/mol
LogP4.30
Rot. Bonds9

About 3-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid

3-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid (PubChem CID 118896730) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid
PubChem CID118896730
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name3-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid
SMILESC[C@@H](CC#Cc1ccccc1)[C@H](O)C=C[C@H]1CCC(=O)N1CCCc1cccc(C(=O)O)c1
InChIInChI=1S/C28H31NO4/c1-21(8-5-11-22-9-3-2-4-10-22)26(30)17-15-25-16-18-27(31)29(25)19-7-13-23-12-6-14-24(20-23)28(32)33/h2-4,6,9-10,12,14-15,17,20-21,25-26,30H,7-8,13,16,18-19H2,1H3,(H,32,33)/t21-,25-,26+/m0/s1
InChIKeyLCDPIZFPSKLUFI-OUIFVKKZSA-N
XLogP4.30
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid with MolForge

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Related Compounds

methyl 3-[3-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoate
CID 118897023
7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 144708768
methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate;methyl 7-[(2R)-2-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 160640247
methyl 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 118896960
4-[2-[(2R)-2-[(E,3R)-3,4-dimethyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 163412202
methyl 5-[3-[(2R)-2-[(3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118896925
methyl 5-[3-[(2R)-2-[(E,3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 86298371
4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 118896701
4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 118691999
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
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 3-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid?
The IUPAC name of 3-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid (CID 118896730) is 3-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid.
What is the SMILES notation for 3-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid?
The canonical SMILES for 3-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid is C[C@@H](CC#Cc1ccccc1)[C@H](O)C=C[C@H]1CCC(=O)N1CCCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid?
The InChIKey is LCDPIZFPSKLUFI-OUIFVKKZSA-N. The full InChI is InChI=1S/C28H31NO4/c1-21(8-5-11-22-9-3-2-4-10-22)26(30)17-15-25-16-18-27(31)29(25)19-7-13-23-12-6-14-24(20-23)28(32)33/h2-4,6,9-10,12,14-15,17,20-21,25-26,30H,7-8,13,16,18-19H2,1H3,(H,32,33)/t21-,25-,26+/m0/s1.
What are the key properties of 3-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid?
3-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid has a molecular weight of 445.56 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid is sourced from PubChem (CID 118896730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).