4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butanoic acid

C27H31N3O5 — CID 46908031

IUPAC4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C(c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C1CCCC1
InChIInChI=1S/C27H31N3O5/c31-23-18-35-27(22-9-2-1-3-10-22)29-30(23)17-19-12-14-21(15-13-19)25(20-7-4-5-8-20)26(34)28-16-6-11-24(32)33/h1-3,9-10,12-15,20,25H,4-8,11,16-18H2,(H,28,34)(H,32,33)
InChIKeyXAZBXHYYPJXFSY-UHFFFAOYSA-N
MW477.56 g/mol
LogP3.66
Rot. Bonds10

About 4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butanoic acid

4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butanoic acid (PubChem CID 46908031) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butanoic acid
PubChem CID46908031
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C(c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C1CCCC1
InChIInChI=1S/C27H31N3O5/c31-23-18-35-27(22-9-2-1-3-10-22)29-30(23)17-19-12-14-21(15-13-19)25(20-7-4-5-8-20)26(34)28-16-6-11-24(32)33/h1-3,9-10,12-15,20,25H,4-8,11,16-18H2,(H,28,34)(H,32,33)
InChIKeyXAZBXHYYPJXFSY-UHFFFAOYSA-N
XLogP3.66
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,2-dicyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetamide
CID 68746873
3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 76657438
trans-methyl (1S,3S)-3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylate
CID 58136430
3-[5-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2-fluorophenyl]propanoic acid
CID 58136543
3-[4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoic acid
CID 66933164
methyl 3-[2-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate
CID 76657448
4-[[[2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]methyl]benzoic acid
CID 58136334
carbonic acid;2-cyclopentyl-N-[3-(cyclopropylmethyl)-5-fluorophenyl]-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetamide
CID 66899410
methyl 2-[4-[[2-(4-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate
CID 58136649
methyl 2-[3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoate
CID 58136314
ethyl 3-[4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate
CID 76657460
4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-1,2-dimethyl-1,3-dihydroindene-2-carboxylic acid
CID 66899209

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butanoic acid (CID 46908031) is 4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butanoic acid is O=C(O)CCCNC(=O)C(c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C1CCCC1.
What is the InChIKey of 4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butanoic acid?
The InChIKey is XAZBXHYYPJXFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c31-23-18-35-27(22-9-2-1-3-10-22)29-30(23)17-19-12-14-21(15-13-19)25(20-7-4-5-8-20)26(34)28-16-6-11-24(32)33/h1-3,9-10,12-15,20,25H,4-8,11,16-18H2,(H,28,34)(H,32,33).
What are the key properties of 4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butanoic acid?
4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butanoic acid has a molecular weight of 477.56 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 46908031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).