(6R)-3-ethenyl-4-[[3-(4-nitrophenyl)-2-phenoxypropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H21N3O7S — CID 70185705

IUPAC(6R)-3-ethenyl-4-[[3-(4-nitrophenyl)-2-phenoxypropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC=CC1=C(C(=O)O)N2C(=O)C[C@H]2SC1NC(=O)C(Cc1ccc([N+](=O)[O-])cc1)Oc1ccccc1
InChIInChI=1S/C24H21N3O7S/c1-2-17-21(24(30)31)26-19(28)13-20(26)35-23(17)25-22(29)18(34-16-6-4-3-5-7-16)12-14-8-10-15(11-9-14)27(32)33/h2-11,18,20,23H,1,12-13H2,(H,25,29)(H,30,31)/t18?,20-,23?/m1/s1
InChIKeyBXBOLYKEBKGXEA-WRSRUZKNSA-N
MW495.51 g/mol
LogP2.86
Rot. Bonds9

About (6R)-3-ethenyl-4-[[3-(4-nitrophenyl)-2-phenoxypropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-ethenyl-4-[[3-(4-nitrophenyl)-2-phenoxypropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70185705) has the molecular formula C24H21N3O7S and a molecular weight of 495.51 g/mol. Its IUPAC name is (6R)-3-ethenyl-4-[[3-(4-nitrophenyl)-2-phenoxypropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-ethenyl-4-[[3-(4-nitrophenyl)-2-phenoxypropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70185705
Molecular FormulaC24H21N3O7S
Molecular Weight495.51 g/mol
Exact Mass495.11
IUPAC Name(6R)-3-ethenyl-4-[[3-(4-nitrophenyl)-2-phenoxypropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC=CC1=C(C(=O)O)N2C(=O)C[C@H]2SC1NC(=O)C(Cc1ccc([N+](=O)[O-])cc1)Oc1ccccc1
InChIInChI=1S/C24H21N3O7S/c1-2-17-21(24(30)31)26-19(28)13-20(26)35-23(17)25-22(29)18(34-16-6-4-3-5-7-16)12-14-8-10-15(11-9-14)27(32)33/h2-11,18,20,23H,1,12-13H2,(H,25,29)(H,30,31)/t18?,20-,23?/m1/s1
InChIKeyBXBOLYKEBKGXEA-WRSRUZKNSA-N
XLogP2.86
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6R)-3-ethenyl-4-[[3-(4-nitrophenyl)-2-phenoxypropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(5S)-3-[2-[4-[(4-nitrophenyl)methoxycarbonyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57243337
4-[(5R)-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]but-3-enoic acid
CID 70570679
(6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70616245
(2S,3R)-3-amino-2-hydroxy-4-(4-nitrophenyl)butanoic acid
CID 45157639
(6R)-8-oxo-4-[(2-phenylacetyl)amino]-3-(trifluoromethylsulfonyloxy)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154447180
O-[(4-nitrophenyl)methyl] (6R)-3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
CID 131716168
(2R)-3-(3-nitrophenyl)-2-phenoxypropanoic acid
CID 100548183
(6R)-3-chloro-8-oxo-4-[(2-trityloxyiminoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154451772
(6R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-4-[(4-nitrophenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154004789
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 21349552
(4-nitrophenyl)methyl 4-ethyl-3-methyl-8-oxo-5-thia-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13316694
(4-nitrophenyl)methyl (5S)-7-oxo-3-pyridin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 54317360

Frequently Asked Questions

What is the IUPAC name of (6R)-3-ethenyl-4-[[3-(4-nitrophenyl)-2-phenoxypropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-3-ethenyl-4-[[3-(4-nitrophenyl)-2-phenoxypropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70185705) is (6R)-3-ethenyl-4-[[3-(4-nitrophenyl)-2-phenoxypropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-3-ethenyl-4-[[3-(4-nitrophenyl)-2-phenoxypropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-3-ethenyl-4-[[3-(4-nitrophenyl)-2-phenoxypropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CC1=C(C(=O)O)N2C(=O)C[C@H]2SC1NC(=O)C(Cc1ccc([N+](=O)[O-])cc1)Oc1ccccc1.
What is the InChIKey of (6R)-3-ethenyl-4-[[3-(4-nitrophenyl)-2-phenoxypropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is BXBOLYKEBKGXEA-WRSRUZKNSA-N. The full InChI is InChI=1S/C24H21N3O7S/c1-2-17-21(24(30)31)26-19(28)13-20(26)35-23(17)25-22(29)18(34-16-6-4-3-5-7-16)12-14-8-10-15(11-9-14)27(32)33/h2-11,18,20,23H,1,12-13H2,(H,25,29)(H,30,31)/t18?,20-,23?/m1/s1.
What are the key properties of (6R)-3-ethenyl-4-[[3-(4-nitrophenyl)-2-phenoxypropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-3-ethenyl-4-[[3-(4-nitrophenyl)-2-phenoxypropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 495.51 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-ethenyl-4-[[3-(4-nitrophenyl)-2-phenoxypropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70185705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).