1-[4-[[2-cyclopentyl-1-hydroxy-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]ethyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid

C31H37N3O5 — CID 91453678

IUPAC1-[4-[[2-cyclopentyl-1-hydroxy-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]ethyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid
SMILESO=C1COC(c2ccccc2)=NN1Cc1ccc(C(C2CCCC2)C(O)NCCC=CC2(C(=O)O)CC2)cc1
InChIInChI=1S/C31H37N3O5/c35-26-21-39-29(25-10-2-1-3-11-25)33-34(26)20-22-12-14-24(15-13-22)27(23-8-4-5-9-23)28(36)32-19-7-6-16-31(17-18-31)30(37)38/h1-3,6,10-16,23,27-28,32,36H,4-5,7-9,17-21H2,(H,37,38)
InChIKeyWAAMXPVIJPBVLI-UHFFFAOYSA-N
MW531.65 g/mol
LogP4.40
Rot. Bonds12

About 1-[4-[[2-cyclopentyl-1-hydroxy-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]ethyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid

1-[4-[[2-cyclopentyl-1-hydroxy-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]ethyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 91453678) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is 1-[4-[[2-cyclopentyl-1-hydroxy-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]ethyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[2-cyclopentyl-1-hydroxy-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]ethyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID91453678
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Name1-[4-[[2-cyclopentyl-1-hydroxy-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]ethyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid
SMILESO=C1COC(c2ccccc2)=NN1Cc1ccc(C(C2CCCC2)C(O)NCCC=CC2(C(=O)O)CC2)cc1
InChIInChI=1S/C31H37N3O5/c35-26-21-39-29(25-10-2-1-3-11-25)33-34(26)20-22-12-14-24(15-13-22)27(23-8-4-5-9-23)28(36)32-19-7-6-16-31(17-18-31)30(37)38/h1-3,6,10-16,23,27-28,32,36H,4-5,7-9,17-21H2,(H,37,38)
InChIKeyWAAMXPVIJPBVLI-UHFFFAOYSA-N
XLogP4.40
TPSA111.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[4-[[2-cyclopentyl-1-hydroxy-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]ethyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

CID 66899191
CID 66899191
CID 164610125
CID 164610125
CID 164611556
CID 164611556
CID 164615178
CID 164615178
CID 164626468
CID 164626468
CID 46909290
CID 46909290
CID 58074504
CID 58074504
CID 58074530
CID 58074530
CID 58074531
CID 58074531
CID 58074540
CID 58074540
CID 58074553
CID 58074553
CID 58136308
CID 58136308

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-cyclopentyl-1-hydroxy-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]ethyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[[2-cyclopentyl-1-hydroxy-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]ethyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid (CID 91453678) is 1-[4-[[2-cyclopentyl-1-hydroxy-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]ethyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[2-cyclopentyl-1-hydroxy-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]ethyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[2-cyclopentyl-1-hydroxy-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]ethyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid is O=C1COC(c2ccccc2)=NN1Cc1ccc(C(C2CCCC2)C(O)NCCC=CC2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-[[2-cyclopentyl-1-hydroxy-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]ethyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is WAAMXPVIJPBVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c35-26-21-39-29(25-10-2-1-3-11-25)33-34(26)20-22-12-14-24(15-13-22)27(23-8-4-5-9-23)28(36)32-19-7-6-16-31(17-18-31)30(37)38/h1-3,6,10-16,23,27-28,32,36H,4-5,7-9,17-21H2,(H,37,38).
What are the key properties of 1-[4-[[2-cyclopentyl-1-hydroxy-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]ethyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid?
1-[4-[[2-cyclopentyl-1-hydroxy-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]ethyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 531.65 g/mol, XLogP of 4.40, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-cyclopentyl-1-hydroxy-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]ethyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 91453678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).