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

C25H37NO4 — CID 90454897

IUPAC7-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCC(CCCc1ccccc1)[C@@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C25H37NO4/c1-20(10-9-13-21-11-5-4-6-12-21)23(27)17-15-22-16-18-24(28)26(22)19-8-3-2-7-14-25(29)30/h4-6,11-12,15,17,20,22-23,27H,2-3,7-10,13-14,16,18-19H2,1H3,(H,29,30)/b17-15+/t20?,22-,23-/m0/s1
InChIKeyCHLXVWPOHSBADP-KMMAFYGUSA-N
MW415.57 g/mol
LogP4.59
Rot. Bonds14

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

7-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 90454897) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is 7-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID90454897
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name7-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESCC(CCCc1ccccc1)[C@@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C25H37NO4/c1-20(10-9-13-21-11-5-4-6-12-21)23(27)17-15-22-16-18-24(28)26(22)19-8-3-2-7-14-25(29)30/h4-6,11-12,15,17,20,22-23,27H,2-3,7-10,13-14,16,18-19H2,1H3,(H,29,30)/b17-15+/t20?,22-,23-/m0/s1
InChIKeyCHLXVWPOHSBADP-KMMAFYGUSA-N
XLogP4.59
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 54.59
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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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 90454897) is 7-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is CC(CCCc1ccccc1)[C@@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is CHLXVWPOHSBADP-KMMAFYGUSA-N. The full InChI is InChI=1S/C25H37NO4/c1-20(10-9-13-21-11-5-4-6-12-21)23(27)17-15-22-16-18-24(28)26(22)19-8-3-2-7-14-25(29)30/h4-6,11-12,15,17,20,22-23,27H,2-3,7-10,13-14,16,18-19H2,1H3,(H,29,30)/b17-15+/t20?,22-,23-/m0/s1.
What are the key properties of 7-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 415.57 g/mol, XLogP of 4.59, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 90454897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).