prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]acetyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate

C33H56N2O9Si2 — CID 15117260

IUPACprop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]acetyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)C1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OCC=C)C1
InChIInChI=1S/C33H56N2O9Si2/c1-14-16-41-30(39)29(38)35-25(27(28(35)37)22(3)44-46(12,13)33(7,8)9)19-26(36)23-18-24(21-43-45(10,11)32(4,5)6)34(20-23)31(40)42-17-15-2/h14-15,22-25,27H,1-2,16-21H2,3-13H3/t22-,23?,24+,25-,27-/m1/s1
InChIKeyVCSXVDWPJLGZDY-MVRVLGECSA-N
MW680.99 g/mol
LogP5.47
Rot. Bonds13

About prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]acetyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate

prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]acetyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 15117260) has the molecular formula C33H56N2O9Si2 and a molecular weight of 680.99 g/mol. Its IUPAC name is prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]acetyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]acetyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID15117260
Molecular FormulaC33H56N2O9Si2
Molecular Weight680.99 g/mol
Exact Mass680.35
IUPAC Nameprop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]acetyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)C1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OCC=C)C1
InChIInChI=1S/C33H56N2O9Si2/c1-14-16-41-30(39)29(38)35-25(27(28(35)37)22(3)44-46(12,13)33(7,8)9)19-26(36)23-18-24(21-43-45(10,11)32(4,5)6)34(20-23)31(40)42-17-15-2/h14-15,22-25,27H,1-2,16-21H2,3-13H3/t22-,23?,24+,25-,27-/m1/s1
InChIKeyVCSXVDWPJLGZDY-MVRVLGECSA-N
XLogP5.47
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.99
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]acetyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]acetyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate (CID 15117260) is prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]acetyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]acetyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]acetyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate is C=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)C1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OCC=C)C1.
What is the InChIKey of prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]acetyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is VCSXVDWPJLGZDY-MVRVLGECSA-N. The full InChI is InChI=1S/C33H56N2O9Si2/c1-14-16-41-30(39)29(38)35-25(27(28(35)37)22(3)44-46(12,13)33(7,8)9)19-26(36)23-18-24(21-43-45(10,11)32(4,5)6)34(20-23)31(40)42-17-15-2/h14-15,22-25,27H,1-2,16-21H2,3-13H3/t22-,23?,24+,25-,27-/m1/s1.
What are the key properties of prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]acetyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]acetyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 680.99 g/mol, XLogP of 5.47, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]acetyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 15117260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).