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

C29H33N3O5 — CID 76657438

IUPAC3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C2CCCC2)C1
InChIInChI=1S/C29H33N3O5/c33-25-18-37-28(22-8-2-1-3-9-22)31-32(25)17-19-10-12-21(13-11-19)26(20-6-4-5-7-20)27(34)30-24-15-14-23(16-24)29(35)36/h1-3,8-13,20,23-24,26H,4-7,14-18H2,(H,30,34)(H,35,36)
InChIKeyLXJKFXXGSJSJAO-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.05
Rot. Bonds8

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

3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 76657438) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is 3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid
PubChem CID76657438
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Name3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C2CCCC2)C1
InChIInChI=1S/C29H33N3O5/c33-25-18-37-28(22-8-2-1-3-9-22)31-32(25)17-19-10-12-21(13-11-19)26(20-6-4-5-7-20)27(34)30-24-15-14-23(16-24)29(35)36/h1-3,8-13,20,23-24,26H,4-7,14-18H2,(H,30,34)(H,35,36)
InChIKeyLXJKFXXGSJSJAO-UHFFFAOYSA-N
XLogP4.05
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[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
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
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
2-methyl-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]cyclohexyl]propanoic acid
CID 68746840
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
4-[[[2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]methyl]benzoic acid
CID 58136334
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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 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) is 3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C2CCCC2)C1.
What is the InChIKey of 3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is LXJKFXXGSJSJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c33-25-18-37-28(22-8-2-1-3-9-22)31-32(25)17-19-10-12-21(13-11-19)26(20-6-4-5-7-20)27(34)30-24-15-14-23(16-24)29(35)36/h1-3,8-13,20,23-24,26H,4-7,14-18H2,(H,30,34)(H,35,36).
What are the key properties of 3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid?
3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 503.60 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 76657438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).