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

C31H31N3O5 — CID 66899191

IUPAC4-[[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C2CCCC2)cc1
InChIInChI=1S/C31H31N3O5/c35-27-20-39-30(25-8-2-1-3-9-25)33-34(27)19-22-12-14-24(15-13-22)28(23-6-4-5-7-23)29(36)32-18-21-10-16-26(17-11-21)31(37)38/h1-3,8-17,23,28H,4-7,18-20H2,(H,32,36)(H,37,38)
InChIKeyFCSXGIYALOODTG-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.70
Rot. Bonds9

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

4-[[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoic acid (PubChem CID 66899191) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 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]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoic acid
PubChem CID66899191
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC Name4-[[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C2CCCC2)cc1
InChIInChI=1S/C31H31N3O5/c35-27-20-39-30(25-8-2-1-3-9-25)33-34(27)19-22-12-14-24(15-13-22)28(23-6-4-5-7-23)29(36)32-18-21-10-16-26(17-11-21)31(37)38/h1-3,8-17,23,28H,4-7,18-20H2,(H,32,36)(H,37,38)
InChIKeyFCSXGIYALOODTG-UHFFFAOYSA-N
XLogP4.70
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]methyl]benzoic acid?
The IUPAC name of 4-[[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoic acid (CID 66899191) is 4-[[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoic 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]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C2CCCC2)cc1.
What is the InChIKey of 4-[[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoic acid?
The InChIKey is FCSXGIYALOODTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5/c35-27-20-39-30(25-8-2-1-3-9-25)33-34(27)19-22-12-14-24(15-13-22)28(23-6-4-5-7-23)29(36)32-18-21-10-16-26(17-11-21)31(37)38/h1-3,8-17,23,28H,4-7,18-20H2,(H,32,36)(H,37,38).
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]methyl]benzoic acid?
4-[[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]methyl]benzoic acid has a molecular weight of 525.61 g/mol, XLogP of 4.70, 9 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]methyl]benzoic acid is sourced from PubChem (CID 66899191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).