prop-2-enyl (2S)-2-[(E)-2-methyl-3-oxo-4-[(2R,3S)-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]but-1-enyl]pyrrolidine-1-carboxylate

C26H38N2O8Si — CID 18639194

IUPACprop-2-enyl (2S)-2-[(E)-2-methyl-3-oxo-4-[(2R,3S)-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]but-1-enyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]1CC(=O)/C(C)=C/[C@@H]1CCCN1C(=O)OCC=C
InChIInChI=1S/C26H38N2O8Si/c1-8-13-34-25(32)24(31)28-20(22(23(28)30)18(4)36-37(5,6)7)16-21(29)17(3)15-19-11-10-12-27(19)26(33)35-14-9-2/h8-9,15,18-20,22H,1-2,10-14,16H2,3-7H3/b17-15+/t18-,19+,20-,22-/m1/s1
InChIKeyVBBPOEIQXZNQKT-PAMGSPDDSA-N
MW534.68 g/mol
LogP3.00
Rot. Bonds11

About prop-2-enyl (2S)-2-[(E)-2-methyl-3-oxo-4-[(2R,3S)-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]but-1-enyl]pyrrolidine-1-carboxylate

prop-2-enyl (2S)-2-[(E)-2-methyl-3-oxo-4-[(2R,3S)-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]but-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 18639194) has the molecular formula C26H38N2O8Si and a molecular weight of 534.68 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-[(E)-2-methyl-3-oxo-4-[(2R,3S)-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]but-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-[(E)-2-methyl-3-oxo-4-[(2R,3S)-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]but-1-enyl]pyrrolidine-1-carboxylate
PubChem CID18639194
Molecular FormulaC26H38N2O8Si
Molecular Weight534.68 g/mol
Exact Mass534.24
IUPAC Nameprop-2-enyl (2S)-2-[(E)-2-methyl-3-oxo-4-[(2R,3S)-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]but-1-enyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]1CC(=O)/C(C)=C/[C@@H]1CCCN1C(=O)OCC=C
InChIInChI=1S/C26H38N2O8Si/c1-8-13-34-25(32)24(31)28-20(22(23(28)30)18(4)36-37(5,6)7)16-21(29)17(3)15-19-11-10-12-27(19)26(33)35-14-9-2/h8-9,15,18-20,22H,1-2,10-14,16H2,3-7H3/b17-15+/t18-,19+,20-,22-/m1/s1
InChIKeyVBBPOEIQXZNQKT-PAMGSPDDSA-N
XLogP3.00
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-[(E)-2-methyl-3-oxo-4-[(2R,3S)-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]but-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S)-2-[(E)-2-methyl-3-oxo-4-[(2R,3S)-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]but-1-enyl]pyrrolidine-1-carboxylate (CID 18639194) is prop-2-enyl (2S)-2-[(E)-2-methyl-3-oxo-4-[(2R,3S)-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]but-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S)-2-[(E)-2-methyl-3-oxo-4-[(2R,3S)-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]but-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S)-2-[(E)-2-methyl-3-oxo-4-[(2R,3S)-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]but-1-enyl]pyrrolidine-1-carboxylate is C=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]1CC(=O)/C(C)=C/[C@@H]1CCCN1C(=O)OCC=C.
What is the InChIKey of prop-2-enyl (2S)-2-[(E)-2-methyl-3-oxo-4-[(2R,3S)-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]but-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is VBBPOEIQXZNQKT-PAMGSPDDSA-N. The full InChI is InChI=1S/C26H38N2O8Si/c1-8-13-34-25(32)24(31)28-20(22(23(28)30)18(4)36-37(5,6)7)16-21(29)17(3)15-19-11-10-12-27(19)26(33)35-14-9-2/h8-9,15,18-20,22H,1-2,10-14,16H2,3-7H3/b17-15+/t18-,19+,20-,22-/m1/s1.
What are the key properties of prop-2-enyl (2S)-2-[(E)-2-methyl-3-oxo-4-[(2R,3S)-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]but-1-enyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2S)-2-[(E)-2-methyl-3-oxo-4-[(2R,3S)-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]but-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 534.68 g/mol, XLogP of 3.00, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-[(E)-2-methyl-3-oxo-4-[(2R,3S)-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]but-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 18639194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).