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

C27H28N2O4 — CID 102477286

IUPAC(5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-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)c1ccccc1
InChIInChI=1S/C27H28N2O4/c1-19(24(30)22-14-8-4-9-15-22)26(31)29-27(32)33-25(23-16-10-5-11-17-23)20(2)28(29)18-21-12-6-3-7-13-21/h3-17,19-20,24-25,30H,18H2,1-2H3/t19-,20-,24-,25-/m0/s1
InChIKeyOMZCNZMBCOPMGW-WNLYKICVSA-N
MW444.53 g/mol
LogP4.88
Rot. Bonds6

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

(5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one (PubChem CID 102477286) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is (5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one.

Molecular Properties

Compound Name(5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one
PubChem CID102477286
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name(5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-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)c1ccccc1
InChIInChI=1S/C27H28N2O4/c1-19(24(30)22-14-8-4-9-15-22)26(31)29-27(32)33-25(23-16-10-5-11-17-23)20(2)28(29)18-21-12-6-3-7-13-21/h3-17,19-20,24-25,30H,18H2,1-2H3/t19-,20-,24-,25-/m0/s1
InChIKeyOMZCNZMBCOPMGW-WNLYKICVSA-N
XLogP4.88
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The IUPAC name of (5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one (CID 102477286) is (5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-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-methyl-3-phenylpropanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The canonical SMILES for (5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-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)c1ccccc1.
What is the InChIKey of (5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The InChIKey is OMZCNZMBCOPMGW-WNLYKICVSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-19(24(30)22-14-8-4-9-15-22)26(31)29-27(32)33-25(23-16-10-5-11-17-23)20(2)28(29)18-21-12-6-3-7-13-21/h3-17,19-20,24-25,30H,18H2,1-2H3/t19-,20-,24-,25-/m0/s1.
What are the key properties of (5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one?
(5S,6R)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one has a molecular weight of 444.53 g/mol, XLogP of 4.88, 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,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one is sourced from PubChem (CID 102477286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).