(3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(2-phenyl-2-sulfanylideneethyl)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one

C28H37NO2S2Si — CID 173387732

IUPAC(3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(2-phenyl-2-sulfanylideneethyl)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one
SMILESC[C@@H](C(=S)c1ccccc1)[C@@H]1[C@@H]([C@@](C)(O[SiH](C)C)C(C)(C)C)C(=O)N1CC(=S)c1ccccc1
InChIInChI=1S/C28H37NO2S2Si/c1-19(25(33)21-16-12-9-13-17-21)24-23(28(5,27(2,3)4)31-34(6)7)26(30)29(24)18-22(32)20-14-10-8-11-15-20/h8-17,19,23-24,34H,18H2,1-7H3/t19-,23-,24-,28-/m1/s1
InChIKeyONTBGUWHIXSFST-TYYKAFGVSA-N
MW511.83 g/mol
LogP6.09
Rot. Bonds9

About (3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(2-phenyl-2-sulfanylideneethyl)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one

(3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(2-phenyl-2-sulfanylideneethyl)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one (PubChem CID 173387732) has the molecular formula C28H37NO2S2Si and a molecular weight of 511.83 g/mol. Its IUPAC name is (3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(2-phenyl-2-sulfanylideneethyl)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(2-phenyl-2-sulfanylideneethyl)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one
PubChem CID173387732
Molecular FormulaC28H37NO2S2Si
Molecular Weight511.83 g/mol
Exact Mass511.20
IUPAC Name(3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(2-phenyl-2-sulfanylideneethyl)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one
SMILESC[C@@H](C(=S)c1ccccc1)[C@@H]1[C@@H]([C@@](C)(O[SiH](C)C)C(C)(C)C)C(=O)N1CC(=S)c1ccccc1
InChIInChI=1S/C28H37NO2S2Si/c1-19(25(33)21-16-12-9-13-17-21)24-23(28(5,27(2,3)4)31-34(6)7)26(30)29(24)18-22(32)20-14-10-8-11-15-20/h8-17,19,23-24,34H,18H2,1-7H3/t19-,23-,24-,28-/m1/s1
InChIKeyONTBGUWHIXSFST-TYYKAFGVSA-N
XLogP6.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.83
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(2-phenyl-2-sulfanylideneethyl)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one with MolForge

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Related Compounds

methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate
CID 76501200
2-[1-acetyl-2-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-3-oxo-5-phenyl-2H-pyrazin-4-yl]acetic acid
CID 173208355
3-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-4-tritylsulfanylazetidin-2-one
CID 173406629
(5R,6R)-6-[(2S)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-7-oxo-3-sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 173322495
2-amino-1-phenylpropane-1-thione
CID 175332541
benzoic acid;2,3-dimethylbutane-1,2-diol
CID 69304808
(1-phenyl-1-sulfanylidenepropan-2-yl) acetate
CID 173407900
2-hydroxy-5-methyl-6-phenyl-6-sulfanylidenehexanenitrile
CID 175842418
N,N'-bis(1-phenyl-1-sulfanylidenepropan-2-yl)propanediamide
CID 58459766
benzenecarbonothioyloxymethyl 2-methylpropanoate
CID 139615023
1,3-diphenylpropane-1,3-dithione
CID 23346868
diethyl 2-[4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(1-hydroxy-2-oxo-2-prop-2-enoxyethyl)-4-oxoazetidin-2-yl]-2-sulfanylidenebutyl]propanedioate
CID 173309828

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(2-phenyl-2-sulfanylideneethyl)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one?
The IUPAC name of (3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(2-phenyl-2-sulfanylideneethyl)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one (CID 173387732) is (3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(2-phenyl-2-sulfanylideneethyl)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(2-phenyl-2-sulfanylideneethyl)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one?
The canonical SMILES for (3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(2-phenyl-2-sulfanylideneethyl)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one is C[C@@H](C(=S)c1ccccc1)[C@@H]1[C@@H]([C@@](C)(O[SiH](C)C)C(C)(C)C)C(=O)N1CC(=S)c1ccccc1.
What is the InChIKey of (3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(2-phenyl-2-sulfanylideneethyl)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one?
The InChIKey is ONTBGUWHIXSFST-TYYKAFGVSA-N. The full InChI is InChI=1S/C28H37NO2S2Si/c1-19(25(33)21-16-12-9-13-17-21)24-23(28(5,27(2,3)4)31-34(6)7)26(30)29(24)18-22(32)20-14-10-8-11-15-20/h8-17,19,23-24,34H,18H2,1-7H3/t19-,23-,24-,28-/m1/s1.
What are the key properties of (3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(2-phenyl-2-sulfanylideneethyl)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one?
(3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(2-phenyl-2-sulfanylideneethyl)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one has a molecular weight of 511.83 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(2-phenyl-2-sulfanylideneethyl)-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-2-one is sourced from PubChem (CID 173387732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).