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

C32H35N3O5S — CID 68746724

About 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

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 (PubChem CID 68746724) has the molecular formula C32H35N3O5S and a molecular weight of 573.72 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 68746724
• Molecular Formula: C32H35N3O5S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.23
• IUPAC Name: 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
• SMILES: CCC(C)(Sc1cccc(NC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C(C)C)c1)C(=O)O
• InChI: InChI=1S/C32H35N3O5S/c1-5-32(4,31(38)39)41-26-13-9-12-25(18-26)33-29(37)28(21(2)3)23-16-14-22(15-17-23)19-35-27(36)20-40-30(34-35)24-10-7-6-8-11-24/h6-18,21,28H,5,19-20H2,1-4H3,(H,33,37)(H,38,39)
• InChIKey: BNRORZPIYUHNJD-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC(C)(Sc1cccc(NC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C(C)C)c1)C(=O)O.

What is the InChIKey of 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?

The InChIKey is BNRORZPIYUHNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5S/c1-5-32(4,31(38)39)41-26-13-9-12-25(18-26)33-29(37)28(21(2)3)23-16-14-22(15-17-23)19-35-27(36)20-40-30(34-35)24-10-7-6-8-11-24/h6-18,21,28H,5,19-20H2,1-4H3,(H,33,37)(H,38,39).

What are the key properties of 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?

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 has a molecular weight of 573.72 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 68746724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).