prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C17H21N3O5S2 — CID 57053316

IUPACprop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(SCSc2nnc(C)o2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C17H21N3O5S2/c1-5-6-24-16(23)13-14(26-7-27-17-19-18-10(4)25-17)8(2)12-11(9(3)21)15(22)20(12)13/h5,8-9,11-12,21H,1,6-7H2,2-4H3/t8-,9-,11-,12-/m1/s1
InChIKeyZFAWOFRULCEZCS-CNVPUSNMSA-N
MW411.51 g/mol
LogP1.96
Rot. Bonds8

About prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 57053316) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID57053316
Molecular FormulaC17H21N3O5S2
Molecular Weight411.51 g/mol
Exact Mass411.09
IUPAC Nameprop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)C1=C(SCSc2nnc(C)o2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C17H21N3O5S2/c1-5-6-24-16(23)13-14(26-7-27-17-19-18-10(4)25-17)8(2)12-11(9(3)21)15(22)20(12)13/h5,8-9,11-12,21H,1,6-7H2,2-4H3/t8-,9-,11-,12-/m1/s1
InChIKeyZFAWOFRULCEZCS-CNVPUSNMSA-N
XLogP1.96
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131722343
prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(6S)-6-methyl-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 86592503
prop-2-enyl 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[1-prop-2-enoxycarbonyl-5-(1-prop-2-enoxycarbonyl-4,5-dihydroimidazol-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 142648844
prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5R)-5-[(2-methyl-4-pyridinyl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139716810
prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[[4-[(2S)-2-(hydroxymethyl)-1-prop-2-enoxycarbonyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 86592514
prop-2-enyl (4R,5S,6S)-3-[(3S,5S)-5-[(5-chloroimidazo[5,1-b][1,3]thiazol-2-yl)methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131722367
prop-2-enyl (5R,6R)-3-ethylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70431260
prop-2-enyl (5R,6R)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 13120877
prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10456599
prop-2-enyl (1S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 15238339
prop-2-enyl (1R,2S,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-8-thia-5-azatricyclo[5.3.0.02,5]dec-6-ene-6-carboxylate
CID 15238330
prop-2-enyl 3-diphenylphosphoryloxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139711521

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 57053316) is prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(SCSc2nnc(C)o2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.
What is the InChIKey of prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is ZFAWOFRULCEZCS-CNVPUSNMSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c1-5-6-24-16(23)13-14(26-7-27-17-19-18-10(4)25-17)8(2)12-11(9(3)21)15(22)20(12)13/h5,8-9,11-12,21H,1,6-7H2,2-4H3/t8-,9-,11-,12-/m1/s1.
What are the key properties of prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 411.51 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 57053316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).