(5S,6R)-3-[(2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one

C21H30N2O4 — CID 11749168

IUPAC(5S,6R)-3-[(2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
SMILESC[C@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@H](C)N1C)[C@H](O)C1CCCCC1
InChIInChI=1S/C21H30N2O4/c1-14(18(24)16-10-6-4-7-11-16)20(25)23-21(26)27-19(15(2)22(23)3)17-12-8-5-9-13-17/h5,8-9,12-16,18-19,24H,4,6-7,10-11H2,1-3H3/t14-,15-,18-,19-/m0/s1
InChIKeyZXHFSGTZJKUETK-LNMJFAINSA-N
MW374.48 g/mol
LogP3.52
Rot. Bonds4

About (5S,6R)-3-[(2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one

(5S,6R)-3-[(2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one (PubChem CID 11749168) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is (5S,6R)-3-[(2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one.

Molecular Properties

Compound Name(5S,6R)-3-[(2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
PubChem CID11749168
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name(5S,6R)-3-[(2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
SMILESC[C@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@H](C)N1C)[C@H](O)C1CCCCC1
InChIInChI=1S/C21H30N2O4/c1-14(18(24)16-10-6-4-7-11-16)20(25)23-21(26)27-19(15(2)22(23)3)17-12-8-5-9-13-17/h5,8-9,12-16,18-19,24H,4,6-7,10-11H2,1-3H3/t14-,15-,18-,19-/m0/s1
InChIKeyZXHFSGTZJKUETK-LNMJFAINSA-N
XLogP3.52
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S,6R)-3-[(2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
methyl (3R,4S)-3-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoate
CID 44286259
(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)-4,5-dimethyl-6-phenyl-3-propionyl-2H-1,3,4-oxadiazin-2-one
CID 101215307
(4R,5S)-3-[(E,2R,3R)-3-hydroxy-2,4-dimethylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11359016
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10589654
(4S)-3-[(2S)-2-[(S)-hydroxy(phenyl)methyl]-3-methylbut-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10710600
(5S,6S)-3-(2,2-dimethylpropanoyl)-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 10979140
4-Benzyl-3-(3-hydroxy-2-methyl-3-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 11142351
(4R,5S)-3-((2R,3S,4S)-3-Hydroxy-2,4-dimethylhept-6-enoyl)-4-methyl-5-phenyloxazolidin-2-one
CID 11438952
(4R)-3-[(2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one
CID 11709756

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-3-[(2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The IUPAC name of (5S,6R)-3-[(2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one (CID 11749168) is (5S,6R)-3-[(2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one.
What is the SMILES notation for (5S,6R)-3-[(2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The canonical SMILES for (5S,6R)-3-[(2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one is C[C@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@H](C)N1C)[C@H](O)C1CCCCC1.
What is the InChIKey of (5S,6R)-3-[(2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The InChIKey is ZXHFSGTZJKUETK-LNMJFAINSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-14(18(24)16-10-6-4-7-11-16)20(25)23-21(26)27-19(15(2)22(23)3)17-12-8-5-9-13-17/h5,8-9,12-16,18-19,24H,4,6-7,10-11H2,1-3H3/t14-,15-,18-,19-/m0/s1.
What are the key properties of (5S,6R)-3-[(2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
(5S,6R)-3-[(2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one has a molecular weight of 374.48 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-3-[(2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one is sourced from PubChem (CID 11749168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).