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

C34H33N3O6S2 — CID 88771394

IUPACbenzhydryl (6R,7S)-3-(acetylsulfanylmethyl)-7-butyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCC[C@]1(/N=C/c2ccc([N+](=O)[O-])cc2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSC(C)=O)CS[C@@H]21
InChIInChI=1S/C34H33N3O6S2/c1-3-4-19-34(35-20-24-15-17-28(18-16-24)37(41)42)32(40)36-29(27(21-44-23(2)38)22-45-33(34)36)31(39)43-30(25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5-18,20,30,33H,3-4,19,21-22H2,1-2H3/b35-20+/t33-,34+/m1/s1
InChIKeyCMAKIXJRJSHOSS-ISYPMFAUSA-N
MW643.79 g/mol
LogP6.72
Rot. Bonds12

About 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

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 (PubChem CID 88771394) has the molecular formula C34H33N3O6S2 and a molecular weight of 643.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzhydryl (6R,7S)-3-(acetylsulfanylmethyl)-7-butyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID88771394
Molecular FormulaC34H33N3O6S2
Molecular Weight643.79 g/mol
Exact Mass643.18
IUPAC Namebenzhydryl (6R,7S)-3-(acetylsulfanylmethyl)-7-butyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCC[C@]1(/N=C/c2ccc([N+](=O)[O-])cc2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSC(C)=O)CS[C@@H]21
InChIInChI=1S/C34H33N3O6S2/c1-3-4-19-34(35-20-24-15-17-28(18-16-24)37(41)42)32(40)36-29(27(21-44-23(2)38)22-45-33(34)36)31(39)43-30(25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5-18,20,30,33H,3-4,19,21-22H2,1-2H3/b35-20+/t33-,34+/m1/s1
InChIKeyCMAKIXJRJSHOSS-ISYPMFAUSA-N
XLogP6.72
TPSA119.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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,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)-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,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
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
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,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)-3-(acetyloxymethyl)-7-amino-8-oxo-7-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22819857
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,7S)-7-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12774319
(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)-7-amino-3-(ethylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67712765

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[C@]1(/N=C/c2ccc([N+](=O)[O-])cc2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSC(C)=O)CS[C@@H]21.
What is the InChIKey of 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?
The InChIKey is CMAKIXJRJSHOSS-ISYPMFAUSA-N. The full InChI is InChI=1S/C34H33N3O6S2/c1-3-4-19-34(35-20-24-15-17-28(18-16-24)37(41)42)32(40)36-29(27(21-44-23(2)38)22-45-33(34)36)31(39)43-30(25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5-18,20,30,33H,3-4,19,21-22H2,1-2H3/b35-20+/t33-,34+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 643.79 g/mol, XLogP of 6.72, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88771394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).