2-O-benzhydryl 7-O-ethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,7-dicarboxylate

C33H29N3O9S — CID 70541263

IUPAC2-O-benzhydryl 7-O-ethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,7-dicarboxylate
SMILESCCOC(=O)[C@]1(/N=C/c2ccc([N+](=O)[O-])cc2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@@H]21
InChIInChI=1S/C33H29N3O9S/c1-3-43-32(40)33(34-18-22-14-16-26(17-15-22)36(41)42)30(39)35-27(25(19-44-21(2)37)20-46-31(33)35)29(38)45-28(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-18,28,31H,3,19-20H2,1-2H3/b34-18+/t31-,33+/m1/s1
InChIKeyWAQNRINLJWOHHS-XXMFCBOHSA-N
MW643.67 g/mol
LogP4.38
Rot. Bonds11

About 2-O-benzhydryl 7-O-ethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,7-dicarboxylate

2-O-benzhydryl 7-O-ethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,7-dicarboxylate (PubChem CID 70541263) has the molecular formula C33H29N3O9S and a molecular weight of 643.67 g/mol. Its IUPAC name is 2-O-benzhydryl 7-O-ethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,7-dicarboxylate.

Molecular Properties

Compound Name2-O-benzhydryl 7-O-ethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,7-dicarboxylate
PubChem CID70541263
Molecular FormulaC33H29N3O9S
Molecular Weight643.67 g/mol
Exact Mass643.16
IUPAC Name2-O-benzhydryl 7-O-ethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,7-dicarboxylate
SMILESCCOC(=O)[C@]1(/N=C/c2ccc([N+](=O)[O-])cc2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@@H]21
InChIInChI=1S/C33H29N3O9S/c1-3-43-32(40)33(34-18-22-14-16-26(17-15-22)36(41)42)30(39)35-27(25(19-44-21(2)37)20-46-31(33)35)29(38)45-28(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-18,28,31H,3,19-20H2,1-2H3/b34-18+/t31-,33+/m1/s1
InChIKeyWAQNRINLJWOHHS-XXMFCBOHSA-N
XLogP4.38
TPSA154.71 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.67
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-O-benzhydryl 7-O-ethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,7-dicarboxylate with MolForge

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Related Compounds

benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-(hydroxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22817944
benzhydryl (6R,7R)-7-acetyloxy-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70542023
benzhydryl (6R)-3-(acetyloxymethyl)-7-benzyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54124184
benzhydryl (6R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-7-sulfamoyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54297926
benzhydryl (6R)-3-(acetylsulfanylmethyl)-7-methyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54091610
benzhydryl (6R,7S)-3-(acetylsulfanylmethyl)-7-butyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88771394
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12911703
benzhydryl (6R,7R)-7-acetyloxy-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 22818092
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-7-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22819857
(6R)-3-(acetyloxymethyl)-7-amino-2-benzhydryloxycarbonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carbodithioic acid
CID 54201571
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10599183
(6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22789591

Frequently Asked Questions

What is the IUPAC name of 2-O-benzhydryl 7-O-ethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,7-dicarboxylate?
The IUPAC name of 2-O-benzhydryl 7-O-ethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,7-dicarboxylate (CID 70541263) is 2-O-benzhydryl 7-O-ethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,7-dicarboxylate.
What is the SMILES notation for 2-O-benzhydryl 7-O-ethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,7-dicarboxylate?
The canonical SMILES for 2-O-benzhydryl 7-O-ethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,7-dicarboxylate is CCOC(=O)[C@]1(/N=C/c2ccc([N+](=O)[O-])cc2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@@H]21.
What is the InChIKey of 2-O-benzhydryl 7-O-ethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,7-dicarboxylate?
The InChIKey is WAQNRINLJWOHHS-XXMFCBOHSA-N. The full InChI is InChI=1S/C33H29N3O9S/c1-3-43-32(40)33(34-18-22-14-16-26(17-15-22)36(41)42)30(39)35-27(25(19-44-21(2)37)20-46-31(33)35)29(38)45-28(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-18,28,31H,3,19-20H2,1-2H3/b34-18+/t31-,33+/m1/s1.
What are the key properties of 2-O-benzhydryl 7-O-ethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,7-dicarboxylate?
2-O-benzhydryl 7-O-ethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,7-dicarboxylate has a molecular weight of 643.67 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzhydryl 7-O-ethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,7-dicarboxylate is sourced from PubChem (CID 70541263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).