[2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetyl]oxymethyl 2,2-dimethylpropanoate

C23H37N5O8S2Si — CID 88736979

IUPAC[2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetyl]oxymethyl 2,2-dimethylpropanoate
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N(C(=O)C(=O)OCOC(=O)C(C)(C)C)[C@@H]1SC(=O)CSc1nnnn1C
InChIInChI=1S/C23H37N5O8S2Si/c1-13(36-39(9,10)23(5,6)7)15-16(30)28(17(31)19(32)34-12-35-20(33)22(2,3)4)18(15)38-14(29)11-37-21-24-25-26-27(21)8/h13,15,18H,11-12H2,1-10H3/t13-,15+,18+/m0/s1
InChIKeyNKJWWGXBRXBJLM-JCKWVBRZSA-N
MW603.80 g/mol
LogP2.37
Rot. Bonds9

About [2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetyl]oxymethyl 2,2-dimethylpropanoate

[2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 88736979) has the molecular formula C23H37N5O8S2Si and a molecular weight of 603.80 g/mol. Its IUPAC name is [2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetyl]oxymethyl 2,2-dimethylpropanoate
PubChem CID88736979
Molecular FormulaC23H37N5O8S2Si
Molecular Weight603.80 g/mol
Exact Mass603.19
IUPAC Name[2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetyl]oxymethyl 2,2-dimethylpropanoate
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N(C(=O)C(=O)OCOC(=O)C(C)(C)C)[C@@H]1SC(=O)CSc1nnnn1C
InChIInChI=1S/C23H37N5O8S2Si/c1-13(36-39(9,10)23(5,6)7)15-16(30)28(17(31)19(32)34-12-35-20(33)22(2,3)4)18(15)38-14(29)11-37-21-24-25-26-27(21)8/h13,15,18H,11-12H2,1-10H3/t13-,15+,18+/m0/s1
InChIKeyNKJWWGXBRXBJLM-JCKWVBRZSA-N
XLogP2.37
TPSA159.88 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.80
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetyl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetyl]oxymethyl 2,2-dimethylpropanoate (CID 88736979) is [2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetyl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetyl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetyl]oxymethyl 2,2-dimethylpropanoate is C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N(C(=O)C(=O)OCOC(=O)C(C)(C)C)[C@@H]1SC(=O)CSc1nnnn1C.
What is the InChIKey of [2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetyl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is NKJWWGXBRXBJLM-JCKWVBRZSA-N. The full InChI is InChI=1S/C23H37N5O8S2Si/c1-13(36-39(9,10)23(5,6)7)15-16(30)28(17(31)19(32)34-12-35-20(33)22(2,3)4)18(15)38-14(29)11-37-21-24-25-26-27(21)8/h13,15,18H,11-12H2,1-10H3/t13-,15+,18+/m0/s1.
What are the key properties of [2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetyl]oxymethyl 2,2-dimethylpropanoate?
[2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 603.80 g/mol, XLogP of 2.37, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 88736979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).