prop-2-enyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanethioyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate

C25H43N3O5S2Si — CID 22851410

IUPACprop-2-enyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanethioyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(=S)[C@H](C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)N(C)C
InChIInChI=1S/C25H43N3O5S2Si/c1-11-12-32-24(31)28-14-17(13-18(28)22(30)27(7)8)35-23(34)15(2)20-19(21(29)26-20)16(3)33-36(9,10)25(4,5)6/h11,15-20H,1,12-14H2,2-10H3,(H,26,29)/t15-,16-,17+,18+,19-,20-/m1/s1
InChIKeyLDVWYEDNTRAAPU-XRNRSJMDSA-N
MW557.86 g/mol
LogP4.06
Rot. Bonds9

About prop-2-enyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanethioyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanethioyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 22851410) has the molecular formula C25H43N3O5S2Si and a molecular weight of 557.86 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanethioyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanethioyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID22851410
Molecular FormulaC25H43N3O5S2Si
Molecular Weight557.86 g/mol
Exact Mass557.24
IUPAC Nameprop-2-enyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanethioyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H](SC(=S)[C@H](C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)N(C)C
InChIInChI=1S/C25H43N3O5S2Si/c1-11-12-32-24(31)28-14-17(13-18(28)22(30)27(7)8)35-23(34)15(2)20-19(21(29)26-20)16(3)33-36(9,10)25(4,5)6/h11,15-20H,1,12-14H2,2-10H3,(H,26,29)/t15-,16-,17+,18+,19-,20-/m1/s1
InChIKeyLDVWYEDNTRAAPU-XRNRSJMDSA-N
XLogP4.06
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.86
LogP ≤ 54.06
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'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanethioyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanethioyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate (CID 22851410) is prop-2-enyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanethioyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanethioyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanethioyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(=S)[C@H](C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)N(C)C.
What is the InChIKey of prop-2-enyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanethioyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is LDVWYEDNTRAAPU-XRNRSJMDSA-N. The full InChI is InChI=1S/C25H43N3O5S2Si/c1-11-12-32-24(31)28-14-17(13-18(28)22(30)27(7)8)35-23(34)15(2)20-19(21(29)26-20)16(3)33-36(9,10)25(4,5)6/h11,15-20H,1,12-14H2,2-10H3,(H,26,29)/t15-,16-,17+,18+,19-,20-/m1/s1.
What are the key properties of prop-2-enyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanethioyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanethioyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 557.86 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanethioyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 22851410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).