(4-nitrophenyl)methyl (5S,6R)-6-(2-hydroxypropan-2-yl)-3-[2-(methylcarbamoylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C21H26N4O7S — CID 70534277

IUPAC(4-nitrophenyl)methyl (5S,6R)-6-(2-hydroxypropan-2-yl)-3-[2-(methylcarbamoylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCNC(=O)NCCSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H](C(C)(C)O)[C@@H]2C1
InChIInChI=1S/C21H26N4O7S/c1-21(2,29)16-14-10-15(33-9-8-23-20(28)22-3)17(24(14)18(16)26)19(27)32-11-12-4-6-13(7-5-12)25(30)31/h4-7,14,16,29H,8-11H2,1-3H3,(H2,22,23,28)/t14-,16-/m0/s1
InChIKeyZUDQMCFGLXWCNA-HOCLYGCPSA-N
MW478.53 g/mol
LogP1.51
Rot. Bonds9

About (4-nitrophenyl)methyl (5S,6R)-6-(2-hydroxypropan-2-yl)-3-[2-(methylcarbamoylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5S,6R)-6-(2-hydroxypropan-2-yl)-3-[2-(methylcarbamoylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70534277) has the molecular formula C21H26N4O7S and a molecular weight of 478.53 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5S,6R)-6-(2-hydroxypropan-2-yl)-3-[2-(methylcarbamoylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5S,6R)-6-(2-hydroxypropan-2-yl)-3-[2-(methylcarbamoylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70534277
Molecular FormulaC21H26N4O7S
Molecular Weight478.53 g/mol
Exact Mass478.15
IUPAC Name(4-nitrophenyl)methyl (5S,6R)-6-(2-hydroxypropan-2-yl)-3-[2-(methylcarbamoylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCNC(=O)NCCSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H](C(C)(C)O)[C@@H]2C1
InChIInChI=1S/C21H26N4O7S/c1-21(2,29)16-14-10-15(33-9-8-23-20(28)22-3)17(24(14)18(16)26)19(27)32-11-12-4-6-13(7-5-12)25(30)31/h4-7,14,16,29H,8-11H2,1-3H3,(H2,22,23,28)/t14-,16-/m0/s1
InChIKeyZUDQMCFGLXWCNA-HOCLYGCPSA-N
XLogP1.51
TPSA151.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(2-fluoropropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 151223486
(4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxypropan-2-yl)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57008723
(4-nitrophenyl)methyl (5S,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57088710
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 13018197
(4-nitrophenyl)methyl (5R,6R)-3-(2-acetamidoethylsulfanyl)-6-[methoxycarbonyl(methyl)amino]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14581256
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-(2-hydroxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70431130
(4-nitrophenyl)methyl 3-[2-[(1-bromo-2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-6-ethylidene-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70589418
(4-nitrophenyl)methyl (5R,6R)-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154477152
(4-nitrophenyl)methyl (6R)-6-(2-acetyloxyethyl)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70525411
(4-nitrophenyl)methyl 3-(2-methoxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70525034
(4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 138675194
(4-nitrophenyl)methyl 3-(5-nitropyrimidin-2-yl)sulfanyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154286474

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5S,6R)-6-(2-hydroxypropan-2-yl)-3-[2-(methylcarbamoylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5S,6R)-6-(2-hydroxypropan-2-yl)-3-[2-(methylcarbamoylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70534277) is (4-nitrophenyl)methyl (5S,6R)-6-(2-hydroxypropan-2-yl)-3-[2-(methylcarbamoylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5S,6R)-6-(2-hydroxypropan-2-yl)-3-[2-(methylcarbamoylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5S,6R)-6-(2-hydroxypropan-2-yl)-3-[2-(methylcarbamoylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CNC(=O)NCCSC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H](C(C)(C)O)[C@@H]2C1.
What is the InChIKey of (4-nitrophenyl)methyl (5S,6R)-6-(2-hydroxypropan-2-yl)-3-[2-(methylcarbamoylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is ZUDQMCFGLXWCNA-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H26N4O7S/c1-21(2,29)16-14-10-15(33-9-8-23-20(28)22-3)17(24(14)18(16)26)19(27)32-11-12-4-6-13(7-5-12)25(30)31/h4-7,14,16,29H,8-11H2,1-3H3,(H2,22,23,28)/t14-,16-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (5S,6R)-6-(2-hydroxypropan-2-yl)-3-[2-(methylcarbamoylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5S,6R)-6-(2-hydroxypropan-2-yl)-3-[2-(methylcarbamoylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 478.53 g/mol, XLogP of 1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5S,6R)-6-(2-hydroxypropan-2-yl)-3-[2-(methylcarbamoylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70534277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).