6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2,2-dimethylhexanoic acid

C31H39N3O5 — CID 164626468

IUPAC6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCNC(=O)[C@H](c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C1CCCC1)C(=O)O
InChIInChI=1S/C31H39N3O5/c1-31(2,30(37)38)18-8-9-19-32-28(36)27(23-10-6-7-11-23)24-16-14-22(15-17-24)20-34-26(35)21-39-29(33-34)25-12-4-3-5-13-25/h3-5,12-17,23,27H,6-11,18-21H2,1-2H3,(H,32,36)(H,37,38)/t27-/m0/s1
InChIKeyHHYFZEZPFUUQOZ-MHZLTWQESA-N
MW533.67 g/mol
LogP5.08
Rot. Bonds12

About 6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2,2-dimethylhexanoic acid

6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2,2-dimethylhexanoic acid (PubChem CID 164626468) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is 6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2,2-dimethylhexanoic acid
PubChem CID164626468
Molecular FormulaC31H39N3O5
Molecular Weight533.67 g/mol
Exact Mass533.29
IUPAC Name6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCNC(=O)[C@H](c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C1CCCC1)C(=O)O
InChIInChI=1S/C31H39N3O5/c1-31(2,30(37)38)18-8-9-19-32-28(36)27(23-10-6-7-11-23)24-16-14-22(15-17-24)20-34-26(35)21-39-29(33-34)25-12-4-3-5-13-25/h3-5,12-17,23,27H,6-11,18-21H2,1-2H3,(H,32,36)(H,37,38)/t27-/m0/s1
InChIKeyHHYFZEZPFUUQOZ-MHZLTWQESA-N
XLogP5.08
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 55.08
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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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2,2-dimethylhexanoic acid (CID 164626468) is 6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2,2-dimethylhexanoic acid is CC(C)(CCCCNC(=O)[C@H](c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C1CCCC1)C(=O)O.
What is the InChIKey of 6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2,2-dimethylhexanoic acid?
The InChIKey is HHYFZEZPFUUQOZ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H39N3O5/c1-31(2,30(37)38)18-8-9-19-32-28(36)27(23-10-6-7-11-23)24-16-14-22(15-17-24)20-34-26(35)21-39-29(33-34)25-12-4-3-5-13-25/h3-5,12-17,23,27H,6-11,18-21H2,1-2H3,(H,32,36)(H,37,38)/t27-/m0/s1.
What are the key properties of 6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2,2-dimethylhexanoic acid?
6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2,2-dimethylhexanoic acid has a molecular weight of 533.67 g/mol, XLogP of 5.08, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 164626468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).