7-[(2R)-2-[(3R)-3-hydroxy-3-[3-(4-hydroxy-2-methylphenyl)phenyl]prop-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid

C28H35NO5 — CID 91210869

IUPAC7-[(2R)-2-[(3R)-3-hydroxy-3-[3-(4-hydroxy-2-methylphenyl)phenyl]prop-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
SMILESCc1cc(O)ccc1-c1cccc([C@H](O)C=C[C@H]2CCCC(=O)N2CCCCCCC(=O)O)c1
InChIInChI=1S/C28H35NO5/c1-20-18-24(30)14-15-25(20)21-8-6-9-22(19-21)26(31)16-13-23-10-7-11-27(32)29(23)17-5-3-2-4-12-28(33)34/h6,8-9,13-16,18-19,23,26,30-31H,2-5,7,10-12,17H2,1H3,(H,33,34)/t23-,26-/m1/s1
InChIKeyKICBNVWWOFWPIV-ZEQKJWHPSA-N
MW465.59 g/mol
LogP5.37
Rot. Bonds11

About 7-[(2R)-2-[(3R)-3-hydroxy-3-[3-(4-hydroxy-2-methylphenyl)phenyl]prop-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid

7-[(2R)-2-[(3R)-3-hydroxy-3-[3-(4-hydroxy-2-methylphenyl)phenyl]prop-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid (PubChem CID 91210869) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is 7-[(2R)-2-[(3R)-3-hydroxy-3-[3-(4-hydroxy-2-methylphenyl)phenyl]prop-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(3R)-3-hydroxy-3-[3-(4-hydroxy-2-methylphenyl)phenyl]prop-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
PubChem CID91210869
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name7-[(2R)-2-[(3R)-3-hydroxy-3-[3-(4-hydroxy-2-methylphenyl)phenyl]prop-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
SMILESCc1cc(O)ccc1-c1cccc([C@H](O)C=C[C@H]2CCCC(=O)N2CCCCCCC(=O)O)c1
InChIInChI=1S/C28H35NO5/c1-20-18-24(30)14-15-25(20)21-8-6-9-22(19-21)26(31)16-13-23-10-7-11-27(32)29(23)17-5-3-2-4-12-28(33)34/h6,8-9,13-16,18-19,23,26,30-31H,2-5,7,10-12,17H2,1H3,(H,33,34)/t23-,26-/m1/s1
InChIKeyKICBNVWWOFWPIV-ZEQKJWHPSA-N
XLogP5.37
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(S)-2-[(S)-3-(4-Hydroxy-2,6-dimethyl-phenyl)-2-piperidin-1-yl-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 10574947
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[2-[(3-phenylpropylamino)methyl]piperidin-1-yl]propan-1-one
CID 15118930
(S)-2-((S)-2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 15384274
2-[(S)-2-Dimethylamino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 44336032
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(4-phenylbutyl)piperazin-1-yl]propan-1-one
CID 73212444
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-[(E)-4-phenylbut-2-enyl]piperazin-1-yl]propan-1-one
CID 73212445
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-[(Z)-4-phenylbut-2-enyl]piperazin-1-yl]propan-1-one
CID 73212446
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(5-phenylpentyl)piperazin-1-yl]propan-1-one
CID 73212447
7-{(R)-2-[(E)-(S)-3-Hydroxy-4-(4-hydroxy-3-isopropyl-phenyl)-but-1-enyl]-6-oxo-piperidin-1-yl}-heptanoic acid
CID 10002871
7-{(R)-2-[(E)-(S)-3-Hydroxy-4-(4-hydroxy-3-methyl-phenyl)-but-1-enyl]-6-oxo-piperidin-1-yl}-heptanoic acid
CID 24771582
7-[(2R)-2-[(E)-3-hydroxy-3-[3-(4-hydroxy-2-methylphenyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 44290257
7-[(2S)-2-[(3R)-3-hydroxy-3-[3-(4-hydroxy-2-methylphenyl)phenyl]propyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 44290263

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(3R)-3-hydroxy-3-[3-(4-hydroxy-2-methylphenyl)phenyl]prop-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[(3R)-3-hydroxy-3-[3-(4-hydroxy-2-methylphenyl)phenyl]prop-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid (CID 91210869) is 7-[(2R)-2-[(3R)-3-hydroxy-3-[3-(4-hydroxy-2-methylphenyl)phenyl]prop-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[(3R)-3-hydroxy-3-[3-(4-hydroxy-2-methylphenyl)phenyl]prop-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[(3R)-3-hydroxy-3-[3-(4-hydroxy-2-methylphenyl)phenyl]prop-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid is Cc1cc(O)ccc1-c1cccc([C@H](O)C=C[C@H]2CCCC(=O)N2CCCCCCC(=O)O)c1.
What is the InChIKey of 7-[(2R)-2-[(3R)-3-hydroxy-3-[3-(4-hydroxy-2-methylphenyl)phenyl]prop-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
The InChIKey is KICBNVWWOFWPIV-ZEQKJWHPSA-N. The full InChI is InChI=1S/C28H35NO5/c1-20-18-24(30)14-15-25(20)21-8-6-9-22(19-21)26(31)16-13-23-10-7-11-27(32)29(23)17-5-3-2-4-12-28(33)34/h6,8-9,13-16,18-19,23,26,30-31H,2-5,7,10-12,17H2,1H3,(H,33,34)/t23-,26-/m1/s1.
What are the key properties of 7-[(2R)-2-[(3R)-3-hydroxy-3-[3-(4-hydroxy-2-methylphenyl)phenyl]prop-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid?
7-[(2R)-2-[(3R)-3-hydroxy-3-[3-(4-hydroxy-2-methylphenyl)phenyl]prop-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid has a molecular weight of 465.59 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(3R)-3-hydroxy-3-[3-(4-hydroxy-2-methylphenyl)phenyl]prop-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid is sourced from PubChem (CID 91210869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).