5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoic acid

C26H35NO4 — CID 74083723

IUPAC5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoic acid
SMILESCCCCCC(O)C=CC1c2cc(CCCCC(=O)O)n(-c3ccccc3)c2CC1O
InChIInChI=1S/C26H35NO4/c1-2-3-5-13-21(28)15-16-22-23-17-20(12-8-9-14-26(30)31)27(24(23)18-25(22)29)19-10-6-4-7-11-19/h4,6-7,10-11,15-17,21-22,25,28-29H,2-3,5,8-9,12-14,18H2,1H3,(H,30,31)
InChIKeyCZIIGGQJILPHEU-UHFFFAOYSA-N
MW425.57 g/mol
LogP4.77
Rot. Bonds12

About 5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoic acid

5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoic acid (PubChem CID 74083723) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is 5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoic acid
PubChem CID74083723
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoic acid
SMILESCCCCCC(O)C=CC1c2cc(CCCCC(=O)O)n(-c3ccccc3)c2CC1O
InChIInChI=1S/C26H35NO4/c1-2-3-5-13-21(28)15-16-22-23-17-20(12-8-9-14-26(30)31)27(24(23)18-25(22)29)19-10-6-4-7-11-19/h4,6-7,10-11,15-17,21-22,25,28-29H,2-3,5,8-9,12-14,18H2,1H3,(H,30,31)
InChIKeyCZIIGGQJILPHEU-UHFFFAOYSA-N
XLogP4.77
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate
CID 176514774
7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-phenylbutyl)cyclopenten-1-yl]heptanoic acid
CID 18395383
7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-pentylcyclopenten-1-yl]heptanoic acid
CID 57275456
7-[(4R,5R)-2-acetyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57056073
7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-propan-2-ylcyclopenten-1-yl]heptanoic acid
CID 57209627
7-[(4R,5R)-2-cyclopropyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57163336
7-[(4R,5R)-2-(fluoromethyl)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 18395396
7-[(4R,5R)-2-butan-2-yl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57173168
7-[(4R,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopenten-1-yl]heptanoic acid
CID 18395416
5-[(1R,2S,5R)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]pentanoic acid
CID 171116238
(E,6S)-6-hydroxy-8-[(1R,2S,3S)-3-hydroxy-5-oxo-2-pentylcyclopentyl]oct-7-enoic acid
CID 171116174
(E,8S)-8-hydroxy-10-[(1S,2R,3R)-3-hydroxy-5-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116223

Frequently Asked Questions

What is the IUPAC name of 5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoic acid?
The IUPAC name of 5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoic acid (CID 74083723) is 5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoic acid.
What is the SMILES notation for 5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoic acid?
The canonical SMILES for 5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoic acid is CCCCCC(O)C=CC1c2cc(CCCCC(=O)O)n(-c3ccccc3)c2CC1O.
What is the InChIKey of 5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoic acid?
The InChIKey is CZIIGGQJILPHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4/c1-2-3-5-13-21(28)15-16-22-23-17-20(12-8-9-14-26(30)31)27(24(23)18-25(22)29)19-10-6-4-7-11-19/h4,6-7,10-11,15-17,21-22,25,28-29H,2-3,5,8-9,12-14,18H2,1H3,(H,30,31).
What are the key properties of 5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoic acid?
5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoic acid has a molecular weight of 425.57 g/mol, XLogP of 4.77, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoic acid is sourced from PubChem (CID 74083723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).