(5S,6R)-3-[(2S,3S)-2-benzyl-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one

C27H27ClN2O4 — CID 139089604

IUPAC(5S,6R)-3-[(2S,3S)-2-benzyl-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N(C(=O)[C@@H](Cc2ccccc2)[C@H](O)c2ccc(Cl)cc2)N1C
InChIInChI=1S/C27H27ClN2O4/c1-18-25(21-11-7-4-8-12-21)34-27(33)30(29(18)2)26(32)23(17-19-9-5-3-6-10-19)24(31)20-13-15-22(28)16-14-20/h3-16,18,23-25,31H,17H2,1-2H3/t18-,23-,24+,25-/m0/s1
InChIKeyNDIFFZLSGAWYQI-TZAMREQXSA-N
MW478.98 g/mol
LogP5.19
Rot. Bonds6

About (5S,6R)-3-[(2S,3S)-2-benzyl-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one

(5S,6R)-3-[(2S,3S)-2-benzyl-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one (PubChem CID 139089604) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is (5S,6R)-3-[(2S,3S)-2-benzyl-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one.

Molecular Properties

Compound Name(5S,6R)-3-[(2S,3S)-2-benzyl-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
PubChem CID139089604
Molecular FormulaC27H27ClN2O4
Molecular Weight478.98 g/mol
Exact Mass478.17
IUPAC Name(5S,6R)-3-[(2S,3S)-2-benzyl-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=O)N(C(=O)[C@@H](Cc2ccccc2)[C@H](O)c2ccc(Cl)cc2)N1C
InChIInChI=1S/C27H27ClN2O4/c1-18-25(21-11-7-4-8-12-21)34-27(33)30(29(18)2)26(32)23(17-19-9-5-3-6-10-19)24(31)20-13-15-22(28)16-14-20/h3-16,18,23-25,31H,17H2,1-2H3/t18-,23-,24+,25-/m0/s1
InChIKeyNDIFFZLSGAWYQI-TZAMREQXSA-N
XLogP5.19
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 12013005
(5S,6R)-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 11404861
(5S,6R)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 11429331
(5S,6R)-3-[(2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 11749168
(5S,6R)-3-[(2S,3R)-3-hydroxy-2-methylpentanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 12149813
(4R)-4-Benzyl-3-[(2R,3R)-3-(4-chloro-phenyl)-3-hydroxy-2-methyl-propionyl]-oxazolidin-2-one
CID 68770794
4-benzyl-3-[(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 68773814
4-(S)-Benzyl-3-[(2R,3R)-3-(4-chloro-phenyl)-3-hydroxy-2-methyl-propionyl]-oxazolidin-2-one
CID 68773815
4-Benzyl-3-[3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 77569878
(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoic acid;(4R,5S)-3-[(2R)-2-[(4-chlorophenyl)methyl]-5-methylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 160473662
(2S,6S)-6-[2-[(4-chlorophenyl)methoxy]propyl]-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid
CID 173912955
(5S,6R)-3-[(2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 11200484

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-3-[(2S,3S)-2-benzyl-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The IUPAC name of (5S,6R)-3-[(2S,3S)-2-benzyl-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one (CID 139089604) is (5S,6R)-3-[(2S,3S)-2-benzyl-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one.
What is the SMILES notation for (5S,6R)-3-[(2S,3S)-2-benzyl-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The canonical SMILES for (5S,6R)-3-[(2S,3S)-2-benzyl-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one is C[C@H]1[C@@H](c2ccccc2)OC(=O)N(C(=O)[C@@H](Cc2ccccc2)[C@H](O)c2ccc(Cl)cc2)N1C.
What is the InChIKey of (5S,6R)-3-[(2S,3S)-2-benzyl-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The InChIKey is NDIFFZLSGAWYQI-TZAMREQXSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c1-18-25(21-11-7-4-8-12-21)34-27(33)30(29(18)2)26(32)23(17-19-9-5-3-6-10-19)24(31)20-13-15-22(28)16-14-20/h3-16,18,23-25,31H,17H2,1-2H3/t18-,23-,24+,25-/m0/s1.
What are the key properties of (5S,6R)-3-[(2S,3S)-2-benzyl-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
(5S,6R)-3-[(2S,3S)-2-benzyl-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one has a molecular weight of 478.98 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-3-[(2S,3S)-2-benzyl-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one is sourced from PubChem (CID 139089604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).