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

C24H30N2O4 — CID 102477288

IUPAC(5S,6R)-4-benzyl-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one
SMILESCC(C)[C@@H](O)[C@H](C)C(=O)N1C(=O)O[C@H](c2ccccc2)[C@H](C)N1Cc1ccccc1
InChIInChI=1S/C24H30N2O4/c1-16(2)21(27)17(3)23(28)26-24(29)30-22(20-13-9-6-10-14-20)18(4)25(26)15-19-11-7-5-8-12-19/h5-14,16-18,21-22,27H,15H2,1-4H3/t17-,18-,21+,22-/m0/s1
InChIKeyRAHXPWGAPNVNKT-HXHBTQRASA-N
MW410.51 g/mol
LogP4.17
Rot. Bonds6

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

(5S,6R)-4-benzyl-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one (PubChem CID 102477288) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is (5S,6R)-4-benzyl-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one.

Molecular Properties

Compound Name(5S,6R)-4-benzyl-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one
PubChem CID102477288
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name(5S,6R)-4-benzyl-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one
SMILESCC(C)[C@@H](O)[C@H](C)C(=O)N1C(=O)O[C@H](c2ccccc2)[C@H](C)N1Cc1ccccc1
InChIInChI=1S/C24H30N2O4/c1-16(2)21(27)17(3)23(28)26-24(29)30-22(20-13-9-6-10-14-20)18(4)25(26)15-19-11-7-5-8-12-19/h5-14,16-18,21-22,27H,15H2,1-4H3/t17-,18-,21+,22-/m0/s1
InChIKeyRAHXPWGAPNVNKT-HXHBTQRASA-N
XLogP4.17
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.17
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,3R)-3-hydroxy-2,4-dimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The IUPAC name of (5S,6R)-4-benzyl-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one (CID 102477288) is (5S,6R)-4-benzyl-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one.
What is the SMILES notation for (5S,6R)-4-benzyl-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The canonical SMILES for (5S,6R)-4-benzyl-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one is CC(C)[C@@H](O)[C@H](C)C(=O)N1C(=O)O[C@H](c2ccccc2)[C@H](C)N1Cc1ccccc1.
What is the InChIKey of (5S,6R)-4-benzyl-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The InChIKey is RAHXPWGAPNVNKT-HXHBTQRASA-N. The full InChI is InChI=1S/C24H30N2O4/c1-16(2)21(27)17(3)23(28)26-24(29)30-22(20-13-9-6-10-14-20)18(4)25(26)15-19-11-7-5-8-12-19/h5-14,16-18,21-22,27H,15H2,1-4H3/t17-,18-,21+,22-/m0/s1.
What are the key properties of (5S,6R)-4-benzyl-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one?
(5S,6R)-4-benzyl-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one has a molecular weight of 410.51 g/mol, XLogP of 4.17, 6 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,3R)-3-hydroxy-2,4-dimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one is sourced from PubChem (CID 102477288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).