(5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one

C25H32N2O4 — CID 102477290

IUPAC(5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one
SMILESC[C@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@H](C)N1Cc1ccccc1)[C@H](O)C(C)(C)C
InChIInChI=1S/C25H32N2O4/c1-17(22(28)25(3,4)5)23(29)27-24(30)31-21(20-14-10-7-11-15-20)18(2)26(27)16-19-12-8-6-9-13-19/h6-15,17-18,21-22,28H,16H2,1-5H3/t17-,18-,21-,22-/m0/s1
InChIKeyYYIKRQHAEYUOOX-GPHNJDIKSA-N
MW424.54 g/mol
LogP4.56
Rot. Bonds5

About (5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one

(5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one (PubChem CID 102477290) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is (5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one.

Molecular Properties

Compound Name(5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one
PubChem CID102477290
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name(5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one
SMILESC[C@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@H](C)N1Cc1ccccc1)[C@H](O)C(C)(C)C
InChIInChI=1S/C25H32N2O4/c1-17(22(28)25(3,4)5)23(29)27-24(30)31-21(20-14-10-7-11-15-20)18(2)26(27)16-19-12-8-6-9-13-19/h6-15,17-18,21-22,28H,16H2,1-5H3/t17-,18-,21-,22-/m0/s1
InChIKeyYYIKRQHAEYUOOX-GPHNJDIKSA-N
XLogP4.56
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The IUPAC name of (5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one (CID 102477290) is (5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one.
What is the SMILES notation for (5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The canonical SMILES for (5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one is C[C@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@H](C)N1Cc1ccccc1)[C@H](O)C(C)(C)C.
What is the InChIKey of (5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The InChIKey is YYIKRQHAEYUOOX-GPHNJDIKSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-17(22(28)25(3,4)5)23(29)27-24(30)31-21(20-14-10-7-11-15-20)18(2)26(27)16-19-12-8-6-9-13-19/h6-15,17-18,21-22,28H,16H2,1-5H3/t17-,18-,21-,22-/m0/s1.
What are the key properties of (5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one?
(5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one has a molecular weight of 424.54 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one is sourced from PubChem (CID 102477290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).