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

C31H37N3O5 — CID 164615178

IUPAC1-[4-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCCCCC1(C(=O)O)CC1)[C@H](c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C1CCCC1
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/h1-3,10-15,23,27H,4-9,16-21H2,(H,32,36)(H,37,38)/t27-/m0/s1
InChIKeyOMUHMPZSAIRZQX-MHZLTWQESA-N
MW531.65 g/mol
LogP4.83
Rot. Bonds12

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

1-[4-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropane-1-carboxylic acid (PubChem CID 164615178) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is 1-[4-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropane-1-carboxylic acid
PubChem CID164615178
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Name1-[4-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCCCCC1(C(=O)O)CC1)[C@H](c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C1CCCC1
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/h1-3,10-15,23,27H,4-9,16-21H2,(H,32,36)(H,37,38)/t27-/m0/s1
InChIKeyOMUHMPZSAIRZQX-MHZLTWQESA-N
XLogP4.83
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropane-1-carboxylic acid (CID 164615178) is 1-[4-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropane-1-carboxylic acid is O=C(NCCCCC1(C(=O)O)CC1)[C@H](c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C1CCCC1.
What is the InChIKey of 1-[4-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropane-1-carboxylic acid?
The InChIKey is OMUHMPZSAIRZQX-MHZLTWQESA-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/h1-3,10-15,23,27H,4-9,16-21H2,(H,32,36)(H,37,38)/t27-/m0/s1.
What are the key properties of 1-[4-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropane-1-carboxylic acid?
1-[4-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropane-1-carboxylic acid has a molecular weight of 531.65 g/mol, XLogP of 4.83, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 164615178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).