benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-3-methyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C35H28N4O11S — CID 146027188

IUPACbenzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-3-methyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@]1(COC(N)=O)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C/c3cc(C(=O)Oc4ccc([N+](=O)[O-])cc4)ccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C35H28N4O11S/c1-35(20-48-34(36)43)29(33(42)50-28(21-8-4-2-5-9-21)22-10-6-3-7-11-22)38-30(40)27(31(38)51(35,46)47)19-24-18-23(16-17-37-24)32(41)49-26-14-12-25(13-15-26)39(44)45/h2-19,28-29,31H,20H2,1H3,(H2,36,43)/b27-19-/t29-,31+,35-/m0/s1
InChIKeyLADMGYCIVKZTMD-JDECNBBRSA-N
MW712.69 g/mol
LogP3.74
Rot. Bonds10

About benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-3-methyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-3-methyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 146027188) has the molecular formula C35H28N4O11S and a molecular weight of 712.69 g/mol. Its IUPAC name is benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-3-methyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-3-methyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID146027188
Molecular FormulaC35H28N4O11S
Molecular Weight712.69 g/mol
Exact Mass712.15
IUPAC Namebenzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-3-methyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@]1(COC(N)=O)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C/c3cc(C(=O)Oc4ccc([N+](=O)[O-])cc4)ccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C35H28N4O11S/c1-35(20-48-34(36)43)29(33(42)50-28(21-8-4-2-5-9-21)22-10-6-3-7-11-22)38-30(40)27(31(38)51(35,46)47)19-24-18-23(16-17-37-24)32(41)49-26-14-12-25(13-15-26)39(44)45/h2-19,28-29,31H,20H2,1H3,(H2,36,43)/b27-19-/t29-,31+,35-/m0/s1
InChIKeyLADMGYCIVKZTMD-JDECNBBRSA-N
XLogP3.74
TPSA215.40 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.69
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-3-methyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-3-methyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 146027188) is benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-3-methyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-3-methyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-3-methyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@]1(COC(N)=O)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C/c3cc(C(=O)Oc4ccc([N+](=O)[O-])cc4)ccn3)[C@H]2S1(=O)=O.
What is the InChIKey of benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-3-methyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is LADMGYCIVKZTMD-JDECNBBRSA-N. The full InChI is InChI=1S/C35H28N4O11S/c1-35(20-48-34(36)43)29(33(42)50-28(21-8-4-2-5-9-21)22-10-6-3-7-11-22)38-30(40)27(31(38)51(35,46)47)19-24-18-23(16-17-37-24)32(41)49-26-14-12-25(13-15-26)39(44)45/h2-19,28-29,31H,20H2,1H3,(H2,36,43)/b27-19-/t29-,31+,35-/m0/s1.
What are the key properties of benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-3-methyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-3-methyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 712.69 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-3-methyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 146027188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).