4-[[[2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]methyl]benzoic acid

C31H30ClN3O5 — CID 58136334

IUPAC4-[[[2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C(c2ccc(CN3N=C(c4cccc(Cl)c4)OCC3=O)cc2)C2CCCC2)cc1
InChIInChI=1S/C31H30ClN3O5/c32-26-7-3-6-25(16-26)30-34-35(27(36)19-40-30)18-21-10-12-23(13-11-21)28(22-4-1-2-5-22)29(37)33-17-20-8-14-24(15-9-20)31(38)39/h3,6-16,22,28H,1-2,4-5,17-19H2,(H,33,37)(H,38,39)
InChIKeyDHZAVQKKNJFFMC-UHFFFAOYSA-N
MW560.05 g/mol
LogP5.35
Rot. Bonds9

About 4-[[[2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]methyl]benzoic acid

4-[[[2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]methyl]benzoic acid (PubChem CID 58136334) has the molecular formula C31H30ClN3O5 and a molecular weight of 560.05 g/mol. Its IUPAC name is 4-[[[2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]methyl]benzoic acid
PubChem CID58136334
Molecular FormulaC31H30ClN3O5
Molecular Weight560.05 g/mol
Exact Mass559.19
IUPAC Name4-[[[2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C(c2ccc(CN3N=C(c4cccc(Cl)c4)OCC3=O)cc2)C2CCCC2)cc1
InChIInChI=1S/C31H30ClN3O5/c32-26-7-3-6-25(16-26)30-34-35(27(36)19-40-30)18-21-10-12-23(13-11-21)28(22-4-1-2-5-22)29(37)33-17-20-8-14-24(15-9-20)31(38)39/h3,6-16,22,28H,1-2,4-5,17-19H2,(H,33,37)(H,38,39)
InChIKeyDHZAVQKKNJFFMC-UHFFFAOYSA-N
XLogP5.35
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.05
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butanoic acid
CID 46908031
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
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
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
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
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
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
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 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
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

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]methyl]benzoic acid (CID 58136334) is 4-[[[2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)C(c2ccc(CN3N=C(c4cccc(Cl)c4)OCC3=O)cc2)C2CCCC2)cc1.
What is the InChIKey of 4-[[[2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]methyl]benzoic acid?
The InChIKey is DHZAVQKKNJFFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O5/c32-26-7-3-6-25(16-26)30-34-35(27(36)19-40-30)18-21-10-12-23(13-11-21)28(22-4-1-2-5-22)29(37)33-17-20-8-14-24(15-9-20)31(38)39/h3,6-16,22,28H,1-2,4-5,17-19H2,(H,33,37)(H,38,39).
What are the key properties of 4-[[[2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]methyl]benzoic acid?
4-[[[2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]methyl]benzoic acid has a molecular weight of 560.05 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 58136334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).