prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[(3R)-5-sulfanylidenepyrrolidin-3-yl]sulfanylpropan-2-yl]azetidin-1-yl]acetate

C23H38N2O5S2Si — CID 10649499

IUPACprop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[(3R)-5-sulfanylidenepyrrolidin-3-yl]sulfanylpropan-2-yl]azetidin-1-yl]acetate
SMILESC=CCOC(=O)CN1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C)C(=O)S[C@H]1CNC(=S)C1
InChIInChI=1S/C23H38N2O5S2Si/c1-9-10-29-18(26)13-25-20(14(2)22(28)32-16-11-17(31)24-12-16)19(21(25)27)15(3)30-33(7,8)23(4,5)6/h9,14-16,19-20H,1,10-13H2,2-8H3,(H,24,31)/t14-,15-,16-,19-,20-/m1/s1
InChIKeyQHJYQAWSYLMRPW-SQOWSMRPSA-N
MW514.79 g/mol
LogP3.54
Rot. Bonds10

About prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[(3R)-5-sulfanylidenepyrrolidin-3-yl]sulfanylpropan-2-yl]azetidin-1-yl]acetate

prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[(3R)-5-sulfanylidenepyrrolidin-3-yl]sulfanylpropan-2-yl]azetidin-1-yl]acetate (PubChem CID 10649499) has the molecular formula C23H38N2O5S2Si and a molecular weight of 514.79 g/mol. Its IUPAC name is prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[(3R)-5-sulfanylidenepyrrolidin-3-yl]sulfanylpropan-2-yl]azetidin-1-yl]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[(3R)-5-sulfanylidenepyrrolidin-3-yl]sulfanylpropan-2-yl]azetidin-1-yl]acetate
PubChem CID10649499
Molecular FormulaC23H38N2O5S2Si
Molecular Weight514.79 g/mol
Exact Mass514.20
IUPAC Nameprop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[(3R)-5-sulfanylidenepyrrolidin-3-yl]sulfanylpropan-2-yl]azetidin-1-yl]acetate
SMILESC=CCOC(=O)CN1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C)C(=O)S[C@H]1CNC(=S)C1
InChIInChI=1S/C23H38N2O5S2Si/c1-9-10-29-18(26)13-25-20(14(2)22(28)32-16-11-17(31)24-12-16)19(21(25)27)15(3)30-33(7,8)23(4,5)6/h9,14-16,19-20H,1,10-13H2,2-8H3,(H,24,31)/t14-,15-,16-,19-,20-/m1/s1
InChIKeyQHJYQAWSYLMRPW-SQOWSMRPSA-N
XLogP3.54
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.79
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[(3R)-5-sulfanylidenepyrrolidin-3-yl]sulfanylpropan-2-yl]azetidin-1-yl]acetate?
The IUPAC name of prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[(3R)-5-sulfanylidenepyrrolidin-3-yl]sulfanylpropan-2-yl]azetidin-1-yl]acetate (CID 10649499) is prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[(3R)-5-sulfanylidenepyrrolidin-3-yl]sulfanylpropan-2-yl]azetidin-1-yl]acetate.
What is the SMILES notation for prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[(3R)-5-sulfanylidenepyrrolidin-3-yl]sulfanylpropan-2-yl]azetidin-1-yl]acetate?
The canonical SMILES for prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[(3R)-5-sulfanylidenepyrrolidin-3-yl]sulfanylpropan-2-yl]azetidin-1-yl]acetate is C=CCOC(=O)CN1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C)C(=O)S[C@H]1CNC(=S)C1.
What is the InChIKey of prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[(3R)-5-sulfanylidenepyrrolidin-3-yl]sulfanylpropan-2-yl]azetidin-1-yl]acetate?
The InChIKey is QHJYQAWSYLMRPW-SQOWSMRPSA-N. The full InChI is InChI=1S/C23H38N2O5S2Si/c1-9-10-29-18(26)13-25-20(14(2)22(28)32-16-11-17(31)24-12-16)19(21(25)27)15(3)30-33(7,8)23(4,5)6/h9,14-16,19-20H,1,10-13H2,2-8H3,(H,24,31)/t14-,15-,16-,19-,20-/m1/s1.
What are the key properties of prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[(3R)-5-sulfanylidenepyrrolidin-3-yl]sulfanylpropan-2-yl]azetidin-1-yl]acetate?
prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[(3R)-5-sulfanylidenepyrrolidin-3-yl]sulfanylpropan-2-yl]azetidin-1-yl]acetate has a molecular weight of 514.79 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[(3R)-5-sulfanylidenepyrrolidin-3-yl]sulfanylpropan-2-yl]azetidin-1-yl]acetate is sourced from PubChem (CID 10649499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).