(5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoyl]-5-methyl-6-phenyl-4-propan-2-yl-1,3,4-oxadiazinan-2-one

C27H30N2O4 — CID 101337227

IUPAC(5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoyl]-5-methyl-6-phenyl-4-propan-2-yl-1,3,4-oxadiazinan-2-one
SMILESCC(C)N1[C@@H](C)[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](C)[C@H](O)c1ccc2ccccc2c1
InChIInChI=1S/C27H30N2O4/c1-17(2)28-19(4)25(21-11-6-5-7-12-21)33-27(32)29(28)26(31)18(3)24(30)23-15-14-20-10-8-9-13-22(20)16-23/h5-19,24-25,30H,1-4H3/t18-,19-,24-,25-/m0/s1
InChIKeyNJCNQZCOLKVTDY-CWGXUGAXSA-N
MW446.55 g/mol
LogP5.24
Rot. Bonds5

About (5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoyl]-5-methyl-6-phenyl-4-propan-2-yl-1,3,4-oxadiazinan-2-one

(5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoyl]-5-methyl-6-phenyl-4-propan-2-yl-1,3,4-oxadiazinan-2-one (PubChem CID 101337227) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is (5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoyl]-5-methyl-6-phenyl-4-propan-2-yl-1,3,4-oxadiazinan-2-one.

Molecular Properties

Compound Name(5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoyl]-5-methyl-6-phenyl-4-propan-2-yl-1,3,4-oxadiazinan-2-one
PubChem CID101337227
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name(5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoyl]-5-methyl-6-phenyl-4-propan-2-yl-1,3,4-oxadiazinan-2-one
SMILESCC(C)N1[C@@H](C)[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](C)[C@H](O)c1ccc2ccccc2c1
InChIInChI=1S/C27H30N2O4/c1-17(2)28-19(4)25(21-11-6-5-7-12-21)33-27(32)29(28)26(31)18(3)24(30)23-15-14-20-10-8-9-13-22(20)16-23/h5-19,24-25,30H,1-4H3/t18-,19-,24-,25-/m0/s1
InChIKeyNJCNQZCOLKVTDY-CWGXUGAXSA-N
XLogP5.24
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,6R)-3-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 12013009
(5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-1-ylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 11384570
(4R,5S)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 12684921
3-hydroxy-2-methyl-3-naphthalen-2-yl-1-phenylpropan-1-one
CID 12012921
(5S,6R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 101411192
(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
(4R,5S)-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10469525
(4R,5S)-4-methyl-3-[(2S)-2-phenoxypropanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 139070120
(4S,5R)-4-methyl-3-[(3R)-4-methyl-3-phenylpentanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 102352854
(4S,5R)-3-[(2S)-2-fluoro-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 135055387
4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carboxamide
CID 57349112
(4S,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11806905

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoyl]-5-methyl-6-phenyl-4-propan-2-yl-1,3,4-oxadiazinan-2-one?
The IUPAC name of (5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoyl]-5-methyl-6-phenyl-4-propan-2-yl-1,3,4-oxadiazinan-2-one (CID 101337227) is (5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoyl]-5-methyl-6-phenyl-4-propan-2-yl-1,3,4-oxadiazinan-2-one.
What is the SMILES notation for (5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoyl]-5-methyl-6-phenyl-4-propan-2-yl-1,3,4-oxadiazinan-2-one?
The canonical SMILES for (5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoyl]-5-methyl-6-phenyl-4-propan-2-yl-1,3,4-oxadiazinan-2-one is CC(C)N1[C@@H](C)[C@@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](C)[C@H](O)c1ccc2ccccc2c1.
What is the InChIKey of (5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoyl]-5-methyl-6-phenyl-4-propan-2-yl-1,3,4-oxadiazinan-2-one?
The InChIKey is NJCNQZCOLKVTDY-CWGXUGAXSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-17(2)28-19(4)25(21-11-6-5-7-12-21)33-27(32)29(28)26(31)18(3)24(30)23-15-14-20-10-8-9-13-22(20)16-23/h5-19,24-25,30H,1-4H3/t18-,19-,24-,25-/m0/s1.
What are the key properties of (5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoyl]-5-methyl-6-phenyl-4-propan-2-yl-1,3,4-oxadiazinan-2-one?
(5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoyl]-5-methyl-6-phenyl-4-propan-2-yl-1,3,4-oxadiazinan-2-one has a molecular weight of 446.55 g/mol, XLogP of 5.24, 5 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)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoyl]-5-methyl-6-phenyl-4-propan-2-yl-1,3,4-oxadiazinan-2-one is sourced from PubChem (CID 101337227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).