diethyl 2-[[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]butanoyl]sulfanylmethyl]propanedioate

C34H59NO11SSi2 — CID 10533073

IUPACdiethyl 2-[[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]butanoyl]sulfanylmethyl]propanedioate
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](CCO[Si](C)(C)C(C)(C)C)C(=O)SCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C34H59NO11SSi2/c1-15-19-44-31(40)28(37)35-26(25(27(35)36)22(4)46-49(13,14)34(8,9)10)23(18-20-45-48(11,12)33(5,6)7)32(41)47-21-24(29(38)42-16-2)30(39)43-17-3/h15,22-26H,1,16-21H2,2-14H3/t22-,23-,25-,26-/m1/s1
InChIKeyREQOSFUQKCCCBN-OQUNMALSSA-N
MW746.08 g/mol
LogP5.51
Rot. Bonds17

About diethyl 2-[[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]butanoyl]sulfanylmethyl]propanedioate

diethyl 2-[[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]butanoyl]sulfanylmethyl]propanedioate (PubChem CID 10533073) has the molecular formula C34H59NO11SSi2 and a molecular weight of 746.08 g/mol. Its IUPAC name is diethyl 2-[[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]butanoyl]sulfanylmethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]butanoyl]sulfanylmethyl]propanedioate
PubChem CID10533073
Molecular FormulaC34H59NO11SSi2
Molecular Weight746.08 g/mol
Exact Mass745.33
IUPAC Namediethyl 2-[[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]butanoyl]sulfanylmethyl]propanedioate
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](CCO[Si](C)(C)C(C)(C)C)C(=O)SCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C34H59NO11SSi2/c1-15-19-44-31(40)28(37)35-26(25(27(35)36)22(4)46-49(13,14)34(8,9)10)23(18-20-45-48(11,12)33(5,6)7)32(41)47-21-24(29(38)42-16-2)30(39)43-17-3/h15,22-26H,1,16-21H2,2-14H3/t22-,23-,25-,26-/m1/s1
InChIKeyREQOSFUQKCCCBN-OQUNMALSSA-N
XLogP5.51
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.08
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-methylsulfanyl-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]-2-[diethoxy(methyl)-λ5-phosphanylidene]acetate
CID 139647294
prop-2-enyl 3-[4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
CID 67791650
prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(3R)-4-oxothian-3-yl]azetidin-1-yl]-2-oxoacetate
CID 57094818
CID 45277917
CID 45277917
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-sulfanylazetidin-1-yl]acetate
CID 10926469
prop-2-enyl (2S)-2-[(E)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
CID 67791088
2-trimethylsilylethyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(pyridine-4-carbonylsulfanyl)azetidin-1-yl]-2-oxoacetate
CID 10951633
O-ethyl [(2R,3S)-1-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfanylmethanethioate
CID 102260634
prop-2-enyl 2-[(3S,4R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-oxoacetate
CID 91426592
2-trimethylsilylethyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(furan-2-carbonylsulfanyl)-4-oxoazetidin-1-yl]-2-oxoacetate
CID 10885914
prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 102411898
(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-prop-2-enoxycarbonylamino]ethyl-prop-2-enoxycarbonylamino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67908170

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]butanoyl]sulfanylmethyl]propanedioate?
The IUPAC name of diethyl 2-[[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]butanoyl]sulfanylmethyl]propanedioate (CID 10533073) is diethyl 2-[[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]butanoyl]sulfanylmethyl]propanedioate.
What is the SMILES notation for diethyl 2-[[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]butanoyl]sulfanylmethyl]propanedioate?
The canonical SMILES for diethyl 2-[[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]butanoyl]sulfanylmethyl]propanedioate is C=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](CCO[Si](C)(C)C(C)(C)C)C(=O)SCC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]butanoyl]sulfanylmethyl]propanedioate?
The InChIKey is REQOSFUQKCCCBN-OQUNMALSSA-N. The full InChI is InChI=1S/C34H59NO11SSi2/c1-15-19-44-31(40)28(37)35-26(25(27(35)36)22(4)46-49(13,14)34(8,9)10)23(18-20-45-48(11,12)33(5,6)7)32(41)47-21-24(29(38)42-16-2)30(39)43-17-3/h15,22-26H,1,16-21H2,2-14H3/t22-,23-,25-,26-/m1/s1.
What are the key properties of diethyl 2-[[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]butanoyl]sulfanylmethyl]propanedioate?
diethyl 2-[[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]butanoyl]sulfanylmethyl]propanedioate has a molecular weight of 746.08 g/mol, XLogP of 5.51, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]butanoyl]sulfanylmethyl]propanedioate is sourced from PubChem (CID 10533073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).