2-[[3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]butanoic acid

C32H35N3O5 — CID 66900100

IUPAC2-[[3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]butanoic acid
SMILESCCC(Cc1cccc(NC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C(C)C)c1)C(=O)O
InChIInChI=1S/C32H35N3O5/c1-4-24(32(38)39)17-23-9-8-12-27(18-23)33-30(37)29(21(2)3)25-15-13-22(14-16-25)19-35-28(36)20-40-31(34-35)26-10-6-5-7-11-26/h5-16,18,21,24,29H,4,17,19-20H2,1-3H3,(H,33,37)(H,38,39)
InChIKeyZAWFZLUDJIQTSW-UHFFFAOYSA-N
MW541.65 g/mol
LogP5.44
Rot. Bonds11

About 2-[[3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]butanoic acid

2-[[3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]butanoic acid (PubChem CID 66900100) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-[[3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]butanoic acid
PubChem CID66900100
Molecular FormulaC32H35N3O5
Molecular Weight541.65 g/mol
Exact Mass541.26
IUPAC Name2-[[3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]butanoic acid
SMILESCCC(Cc1cccc(NC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C(C)C)c1)C(=O)O
InChIInChI=1S/C32H35N3O5/c1-4-24(32(38)39)17-23-9-8-12-27(18-23)33-30(37)29(21(2)3)25-15-13-22(14-16-25)19-35-28(36)20-40-31(34-35)26-10-6-5-7-11-26/h5-16,18,21,24,29H,4,17,19-20H2,1-3H3,(H,33,37)(H,38,39)
InChIKeyZAWFZLUDJIQTSW-UHFFFAOYSA-N
XLogP5.44
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]butanoic acid with MolForge

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Related Compounds

3-[3-[[4-cyano-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]-2-methylpropanoic acid
CID 68747787
2-methyl-2-[3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]sulfanylbutanoic acid
CID 68746724
carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]-3-(trifluoromethyl)pentanamide
CID 68746378
(E)-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]pent-2-enoic acid
CID 66933102
3-[3-[[2-(3,3-difluorocyclopentyl)-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 68747306
3-[2-methyl-3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]phenyl]propanoic acid
CID 58136305
methyl 1-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-2,3-dihydro-1H-indene-2-carboxylate
CID 123823934
[2-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate
CID 66899433
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
carbonic acid;N-[5-(cyclopropylmethyl)-2-fluorophenyl]-4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanamide
CID 68745685
tert-butyl 4-methoxy-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoate
CID 58136641
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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]butanoic acid (CID 66900100) is 2-[[3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]butanoic acid is CCC(Cc1cccc(NC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C(C)C)c1)C(=O)O.
What is the InChIKey of 2-[[3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]butanoic acid?
The InChIKey is ZAWFZLUDJIQTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5/c1-4-24(32(38)39)17-23-9-8-12-27(18-23)33-30(37)29(21(2)3)25-15-13-22(14-16-25)19-35-28(36)20-40-31(34-35)26-10-6-5-7-11-26/h5-16,18,21,24,29H,4,17,19-20H2,1-3H3,(H,33,37)(H,38,39).
What are the key properties of 2-[[3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]butanoic acid?
2-[[3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]butanoic acid has a molecular weight of 541.65 g/mol, XLogP of 5.44, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]butanoic acid is sourced from PubChem (CID 66900100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).