benzyl (5S,6R)-6-formamido-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C22H21N3O6S — CID 18635497

IUPACbenzyl (5S,6R)-6-formamido-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=CN[C@@]1(NC(=O)COc2ccccc2)C(=O)N2C(C(=O)OCc3ccccc3)CS[C@H]21
InChIInChI=1S/C22H21N3O6S/c26-14-23-22(24-18(27)12-30-16-9-5-2-6-10-16)20(29)25-17(13-32-21(22)25)19(28)31-11-15-7-3-1-4-8-15/h1-10,14,17,21H,11-13H2,(H,23,26)(H,24,27)/t17?,21-,22+/m0/s1
InChIKeyLHJPWKXTRIHAEK-UOKKUGRISA-N
MW455.49 g/mol
LogP0.65
Rot. Bonds9

About benzyl (5S,6R)-6-formamido-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (5S,6R)-6-formamido-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 18635497) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is benzyl (5S,6R)-6-formamido-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (5S,6R)-6-formamido-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID18635497
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Namebenzyl (5S,6R)-6-formamido-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=CN[C@@]1(NC(=O)COc2ccccc2)C(=O)N2C(C(=O)OCc3ccccc3)CS[C@H]21
InChIInChI=1S/C22H21N3O6S/c26-14-23-22(24-18(27)12-30-16-9-5-2-6-10-16)20(29)25-17(13-32-21(22)25)19(28)31-11-15-7-3-1-4-8-15/h1-10,14,17,21H,11-13H2,(H,23,26)(H,24,27)/t17?,21-,22+/m0/s1
InChIKeyLHJPWKXTRIHAEK-UOKKUGRISA-N
XLogP0.65
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl (5S,6R)-6-formamido-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-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

benzyl (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22805810
benzyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 24747551
benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-6-(2,2,2-trichloroethoxycarbonylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88643770
(6S)-3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-7-carboxylic acid
CID 56636398
(4-nitrophenyl)methyl 3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 20527715
(4-nitrophenyl)methyl (2R,6R,7R)-3-methylidene-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 13264490
benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-6-(1,1,2-trichloroethoxycarbonylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88628760
benzyl (6R)-3-(2,2-difluoroacetyl)-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 57052767
(4-nitrophenyl)methyl (3S,6S)-3-chloro-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22808253
(4-nitrophenyl)methyl (6S)-3-iodo-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54201402
(2S,5R,6S)-2-formamido-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56606498
(6S,7R)-7-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57207569

Frequently Asked Questions

What is the IUPAC name of benzyl (5S,6R)-6-formamido-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (5S,6R)-6-formamido-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 18635497) is benzyl (5S,6R)-6-formamido-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (5S,6R)-6-formamido-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (5S,6R)-6-formamido-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is O=CN[C@@]1(NC(=O)COc2ccccc2)C(=O)N2C(C(=O)OCc3ccccc3)CS[C@H]21.
What is the InChIKey of benzyl (5S,6R)-6-formamido-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is LHJPWKXTRIHAEK-UOKKUGRISA-N. The full InChI is InChI=1S/C22H21N3O6S/c26-14-23-22(24-18(27)12-30-16-9-5-2-6-10-16)20(29)25-17(13-32-21(22)25)19(28)31-11-15-7-3-1-4-8-15/h1-10,14,17,21H,11-13H2,(H,23,26)(H,24,27)/t17?,21-,22+/m0/s1.
What are the key properties of benzyl (5S,6R)-6-formamido-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (5S,6R)-6-formamido-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 455.49 g/mol, XLogP of 0.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S,6R)-6-formamido-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 18635497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).