7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C26H39NO4 — CID 118691782

IUPAC7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESC[C@H](CCCCc1ccccc1)[C@H](O)C=C[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C26H39NO4/c1-21(11-8-9-14-22-12-5-4-6-13-22)24(28)18-16-23-17-19-25(29)27(23)20-10-3-2-7-15-26(30)31/h4-6,12-13,16,18,21,23-24,28H,2-3,7-11,14-15,17,19-20H2,1H3,(H,30,31)/t21-,23+,24-/m1/s1
InChIKeyCAIUCVVATFKPET-YFNKSVMNSA-N
MW429.60 g/mol
LogP4.98
Rot. Bonds15

About 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 118691782) has the molecular formula C26H39NO4 and a molecular weight of 429.60 g/mol. Its IUPAC name is 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID118691782
Molecular FormulaC26H39NO4
Molecular Weight429.60 g/mol
Exact Mass429.29
IUPAC Name7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESC[C@H](CCCCc1ccccc1)[C@H](O)C=C[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C26H39NO4/c1-21(11-8-9-14-22-12-5-4-6-13-22)24(28)18-16-23-17-19-25(29)27(23)20-10-3-2-7-15-26(30)31/h4-6,12-13,16,18,21,23-24,28H,2-3,7-11,14-15,17,19-20H2,1H3,(H,30,31)/t21-,23+,24-/m1/s1
InChIKeyCAIUCVVATFKPET-YFNKSVMNSA-N
XLogP4.98
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.60
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[(2R)-2-[(3R,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 118691887
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
methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 118691740
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
7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 144708768
methyl (Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate
CID 86300084
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
7-[(5R)-3,3-difluoro-5-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 118160061
7-[(5R)-3,3-difluoro-5-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 72949916
7-[(5R)-2-hydroxy-5-[(E,3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]pyrrolidin-1-yl]heptanoic acid
CID 155027432
4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 118691999
methyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118691788

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 118691782) is 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is C[C@H](CCCCc1ccccc1)[C@H](O)C=C[C@H]1CCC(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is CAIUCVVATFKPET-YFNKSVMNSA-N. The full InChI is InChI=1S/C26H39NO4/c1-21(11-8-9-14-22-12-5-4-6-13-22)24(28)18-16-23-17-19-25(29)27(23)20-10-3-2-7-15-26(30)31/h4-6,12-13,16,18,21,23-24,28H,2-3,7-11,14-15,17,19-20H2,1H3,(H,30,31)/t21-,23+,24-/m1/s1.
What are the key properties of 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 429.60 g/mol, XLogP of 4.98, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 118691782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).