3-[3-[(3R)-3-cyclopentyl-3-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]prop-1-enyl]-2-methylphenyl]propanoic acid

C34H36N2O4 — CID 164611556

IUPAC3-[3-[(3R)-3-cyclopentyl-3-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]prop-1-enyl]-2-methylphenyl]propanoic acid
SMILESCc1c(C=C[C@H](c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C2CCCC2)cccc1CCC(=O)O
InChIInChI=1S/C34H36N2O4/c1-24-26(12-7-13-27(24)19-21-33(38)39)18-20-31(28-8-5-6-9-28)29-16-14-25(15-17-29)22-36-32(37)23-40-34(35-36)30-10-3-2-4-11-30/h2-4,7,10-18,20,28,31H,5-6,8-9,19,21-23H2,1H3,(H,38,39)/t31-/m0/s1
InChIKeyHMTGYCYXPNJSID-HKBQPEDESA-N
MW536.67 g/mol
LogP6.72
Rot. Bonds10

About 3-[3-[(3R)-3-cyclopentyl-3-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]prop-1-enyl]-2-methylphenyl]propanoic acid

3-[3-[(3R)-3-cyclopentyl-3-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]prop-1-enyl]-2-methylphenyl]propanoic acid (PubChem CID 164611556) has the molecular formula C34H36N2O4 and a molecular weight of 536.67 g/mol. Its IUPAC name is 3-[3-[(3R)-3-cyclopentyl-3-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]prop-1-enyl]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(3R)-3-cyclopentyl-3-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]prop-1-enyl]-2-methylphenyl]propanoic acid
PubChem CID164611556
Molecular FormulaC34H36N2O4
Molecular Weight536.67 g/mol
Exact Mass536.27
IUPAC Name3-[3-[(3R)-3-cyclopentyl-3-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]prop-1-enyl]-2-methylphenyl]propanoic acid
SMILESCc1c(C=C[C@H](c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C2CCCC2)cccc1CCC(=O)O
InChIInChI=1S/C34H36N2O4/c1-24-26(12-7-13-27(24)19-21-33(38)39)18-20-31(28-8-5-6-9-28)29-16-14-25(15-17-29)22-36-32(37)23-40-34(35-36)30-10-3-2-4-11-30/h2-4,7,10-18,20,28,31H,5-6,8-9,19,21-23H2,1H3,(H,38,39)/t31-/m0/s1
InChIKeyHMTGYCYXPNJSID-HKBQPEDESA-N
XLogP6.72
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-[(3R)-3-cyclopentyl-3-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]prop-1-enyl]-2-methylphenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R)-3-cyclopentyl-3-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]prop-1-enyl]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[(3R)-3-cyclopentyl-3-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]prop-1-enyl]-2-methylphenyl]propanoic acid (CID 164611556) is 3-[3-[(3R)-3-cyclopentyl-3-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]prop-1-enyl]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(3R)-3-cyclopentyl-3-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]prop-1-enyl]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[(3R)-3-cyclopentyl-3-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]prop-1-enyl]-2-methylphenyl]propanoic acid is Cc1c(C=C[C@H](c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C2CCCC2)cccc1CCC(=O)O.
What is the InChIKey of 3-[3-[(3R)-3-cyclopentyl-3-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]prop-1-enyl]-2-methylphenyl]propanoic acid?
The InChIKey is HMTGYCYXPNJSID-HKBQPEDESA-N. The full InChI is InChI=1S/C34H36N2O4/c1-24-26(12-7-13-27(24)19-21-33(38)39)18-20-31(28-8-5-6-9-28)29-16-14-25(15-17-29)22-36-32(37)23-40-34(35-36)30-10-3-2-4-11-30/h2-4,7,10-18,20,28,31H,5-6,8-9,19,21-23H2,1H3,(H,38,39)/t31-/m0/s1.
What are the key properties of 3-[3-[(3R)-3-cyclopentyl-3-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]prop-1-enyl]-2-methylphenyl]propanoic acid?
3-[3-[(3R)-3-cyclopentyl-3-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]prop-1-enyl]-2-methylphenyl]propanoic acid has a molecular weight of 536.67 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3R)-3-cyclopentyl-3-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]prop-1-enyl]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 164611556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).