7-[(2R)-2-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C24H31NO4 — CID 90451597

IUPAC7-[(2R)-2-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)CCC#Cc1ccccc1
InChIInChI=1S/C24H31NO4/c26-22(13-8-7-12-20-10-4-3-5-11-20)17-15-21-16-18-23(27)25(21)19-9-2-1-6-14-24(28)29/h3-5,10-11,15,17,21-22,26H,1-2,6,8-9,13-14,16,18-19H2,(H,28,29)/b17-15+/t21-,22-/m0/s1
InChIKeyIQWSFXPFHDYOFM-GLDDHKADSA-N
MW397.52 g/mol
LogP3.76
Rot. Bonds11

About 7-[(2R)-2-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[(2R)-2-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 90451597) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 7-[(2R)-2-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID90451597
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name7-[(2R)-2-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)CCC#Cc1ccccc1
InChIInChI=1S/C24H31NO4/c26-22(13-8-7-12-20-10-4-3-5-11-20)17-15-21-16-18-23(27)25(21)19-9-2-1-6-14-24(28)29/h3-5,10-11,15,17,21-22,26H,1-2,6,8-9,13-14,16,18-19H2,(H,28,29)/b17-15+/t21-,22-/m0/s1
InChIKeyIQWSFXPFHDYOFM-GLDDHKADSA-N
XLogP3.76
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.76
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 144708768
7-[2-oxo-5-[(E)-7-phenylhept-1-en-6-ynyl]pyrrolidin-1-yl]heptanoic acid
CID 129111476
7-[(2R)-2-[(3S)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91563446
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
methyl 7-[(2R)-2-[(E,3S)-3-hydroxy-5-phenylpent-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 90451595
7-[(2R)-2-[(3S)-3-hydroxy-4-(3-phenylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91564388
7-[(2S)-2-[(E)-4-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10237097
7-[(2R)-2-[(E,3R)-3-(3-chlorophenyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10134349
7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691782
7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylmethoxyphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10183380
7-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118896991

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 90451597) is 7-[(2R)-2-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)CCC#Cc1ccccc1.
What is the InChIKey of 7-[(2R)-2-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is IQWSFXPFHDYOFM-GLDDHKADSA-N. The full InChI is InChI=1S/C24H31NO4/c26-22(13-8-7-12-20-10-4-3-5-11-20)17-15-21-16-18-23(27)25(21)19-9-2-1-6-14-24(28)29/h3-5,10-11,15,17,21-22,26H,1-2,6,8-9,13-14,16,18-19H2,(H,28,29)/b17-15+/t21-,22-/m0/s1.
What are the key properties of 7-[(2R)-2-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[(2R)-2-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 397.52 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 90451597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).