benzhydryl (2S,5R,6Z)-3-methyl-3-[(4-nitrophenoxy)carbonyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C34H27N3O10S — CID 89108315

IUPACbenzhydryl (2S,5R,6Z)-3-methyl-3-[(4-nitrophenoxy)carbonyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(COC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C34H27N3O10S/c1-34(21-45-33(40)46-26-17-15-25(16-18-26)37(41)42)29(32(39)47-28(22-10-4-2-5-11-22)23-12-6-3-7-13-23)36-30(38)27(31(36)48(34,43)44)20-24-14-8-9-19-35-24/h2-20,28-29,31H,21H2,1H3/b27-20-/t29-,31+,34?/m0/s1
InChIKeyQKJLWBVFUFIOCR-NXUFLTDRSA-N
MW669.67 g/mol
LogP4.65
Rot. Bonds9

About benzhydryl (2S,5R,6Z)-3-methyl-3-[(4-nitrophenoxy)carbonyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2S,5R,6Z)-3-methyl-3-[(4-nitrophenoxy)carbonyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 89108315) has the molecular formula C34H27N3O10S and a molecular weight of 669.67 g/mol. Its IUPAC name is benzhydryl (2S,5R,6Z)-3-methyl-3-[(4-nitrophenoxy)carbonyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,5R,6Z)-3-methyl-3-[(4-nitrophenoxy)carbonyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID89108315
Molecular FormulaC34H27N3O10S
Molecular Weight669.67 g/mol
Exact Mass669.14
IUPAC Namebenzhydryl (2S,5R,6Z)-3-methyl-3-[(4-nitrophenoxy)carbonyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(COC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C34H27N3O10S/c1-34(21-45-33(40)46-26-17-15-25(16-18-26)37(41)42)29(32(39)47-28(22-10-4-2-5-11-22)23-12-6-3-7-13-23)36-30(38)27(31(36)48(34,43)44)20-24-14-8-9-19-35-24/h2-20,28-29,31H,21H2,1H3/b27-20-/t29-,31+,34?/m0/s1
InChIKeyQKJLWBVFUFIOCR-NXUFLTDRSA-N
XLogP4.65
TPSA172.31 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.67
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze benzhydryl (2S,5R,6Z)-3-methyl-3-[(4-nitrophenoxy)carbonyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,5R,6Z)-3-methyl-3-[(4-nitrophenoxy)carbonyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (2S,5R,6Z)-3-methyl-3-[(4-nitrophenoxy)carbonyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 89108315) is benzhydryl (2S,5R,6Z)-3-methyl-3-[(4-nitrophenoxy)carbonyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (2S,5R,6Z)-3-methyl-3-[(4-nitrophenoxy)carbonyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (2S,5R,6Z)-3-methyl-3-[(4-nitrophenoxy)carbonyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(COC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O.
What is the InChIKey of benzhydryl (2S,5R,6Z)-3-methyl-3-[(4-nitrophenoxy)carbonyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is QKJLWBVFUFIOCR-NXUFLTDRSA-N. The full InChI is InChI=1S/C34H27N3O10S/c1-34(21-45-33(40)46-26-17-15-25(16-18-26)37(41)42)29(32(39)47-28(22-10-4-2-5-11-22)23-12-6-3-7-13-23)36-30(38)27(31(36)48(34,43)44)20-24-14-8-9-19-35-24/h2-20,28-29,31H,21H2,1H3/b27-20-/t29-,31+,34?/m0/s1.
What are the key properties of benzhydryl (2S,5R,6Z)-3-methyl-3-[(4-nitrophenoxy)carbonyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2S,5R,6Z)-3-methyl-3-[(4-nitrophenoxy)carbonyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 669.67 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,5R,6Z)-3-methyl-3-[(4-nitrophenoxy)carbonyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 89108315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).