prop-2-enyl (4S)-3-[[4-(2-hydroxyethyl)-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C26H30INO8 — CID 59960262

IUPACprop-2-enyl (4S)-3-[[4-(2-hydroxyethyl)-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOOC(=O)C(C)C1C(=O)N2C(C(=O)OCC=C)=C(COc3ccc(CCO)cc3I)[C@H](C)C12
InChIInChI=1S/C26H30INO8/c1-5-11-33-26(32)23-18(14-34-20-8-7-17(9-10-29)13-19(20)27)15(3)22-21(24(30)28(22)23)16(4)25(31)36-35-12-6-2/h5-8,13,15-16,21-22,29H,1-2,9-12,14H2,3-4H3/t15-,16?,21?,22?/m0/s1
InChIKeyYMGISZWIUOSXOR-ALXQUSRKSA-N
MW611.43 g/mol
LogP2.96
Rot. Bonds13

About prop-2-enyl (4S)-3-[[4-(2-hydroxyethyl)-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (4S)-3-[[4-(2-hydroxyethyl)-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 59960262) has the molecular formula C26H30INO8 and a molecular weight of 611.43 g/mol. Its IUPAC name is prop-2-enyl (4S)-3-[[4-(2-hydroxyethyl)-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4S)-3-[[4-(2-hydroxyethyl)-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID59960262
Molecular FormulaC26H30INO8
Molecular Weight611.43 g/mol
Exact Mass611.10
IUPAC Nameprop-2-enyl (4S)-3-[[4-(2-hydroxyethyl)-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOOC(=O)C(C)C1C(=O)N2C(C(=O)OCC=C)=C(COc3ccc(CCO)cc3I)[C@H](C)C12
InChIInChI=1S/C26H30INO8/c1-5-11-33-26(32)23-18(14-34-20-8-7-17(9-10-29)13-19(20)27)15(3)22-21(24(30)28(22)23)16(4)25(31)36-35-12-6-2/h5-8,13,15-16,21-22,29H,1-2,9-12,14H2,3-4H3/t15-,16?,21?,22?/m0/s1
InChIKeyYMGISZWIUOSXOR-ALXQUSRKSA-N
XLogP2.96
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (4S)-3-[[4-[2-[4-(2-aminooxy-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59960288
prop-2-enyl (4S)-3-[[(9Z)-7-(3-hydroxypropyl)-9-(2-methoxy-2-oxoethylidene)fluoren-4-yl]oxymethyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59965530
prop-2-enyl (4S)-3-[(7-ethyl-9-oxofluoren-4-yl)oxymethyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59965549
prop-2-enyl (4S,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-(sulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 164848391
(4S)-6-(1-hydroxyethyl)-3-[[2-iodo-5-[2-(3-methylimidazol-3-ium-1-yl)ethyl]phenoxy]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 59960277
prop-2-enyl (8aS)-5-[9-(2-hydroxyethyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]-2-oxo-1-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 59951158
prop-2-enyl (4S,5R,6S)-3-ethyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;triphenylphosphane
CID 91559486
(4S)-3-[[7-[3-[4-(2-amino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]-9-oxofluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59965495
prop-2-enyl 3-diphenylphosphoryloxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139711521
prop-2-enyl 3-[(3,3-dioxo-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)methyl]-4-methyl-7-oxo-6-[(2R)-3-oxohex-5-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59963087
(4S)-3-[[(9Z)-7-[3-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-9-(2-methoxy-2-oxoethylidene)fluoren-4-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59965527
2-methylpropyl (4S,6S)-3-(acetyloxymethyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 155445166

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-3-[[4-(2-hydroxyethyl)-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (4S)-3-[[4-(2-hydroxyethyl)-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 59960262) is prop-2-enyl (4S)-3-[[4-(2-hydroxyethyl)-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (4S)-3-[[4-(2-hydroxyethyl)-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (4S)-3-[[4-(2-hydroxyethyl)-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOOC(=O)C(C)C1C(=O)N2C(C(=O)OCC=C)=C(COc3ccc(CCO)cc3I)[C@H](C)C12.
What is the InChIKey of prop-2-enyl (4S)-3-[[4-(2-hydroxyethyl)-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is YMGISZWIUOSXOR-ALXQUSRKSA-N. The full InChI is InChI=1S/C26H30INO8/c1-5-11-33-26(32)23-18(14-34-20-8-7-17(9-10-29)13-19(20)27)15(3)22-21(24(30)28(22)23)16(4)25(31)36-35-12-6-2/h5-8,13,15-16,21-22,29H,1-2,9-12,14H2,3-4H3/t15-,16?,21?,22?/m0/s1.
What are the key properties of prop-2-enyl (4S)-3-[[4-(2-hydroxyethyl)-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (4S)-3-[[4-(2-hydroxyethyl)-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 611.43 g/mol, XLogP of 2.96, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4S)-3-[[4-(2-hydroxyethyl)-2-iodophenoxy]methyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 59960262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).