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

C29H26N4O8S — CID 59142484

IUPACbenzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-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(N)=O)ccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C29H26N4O8S/c1-29(16-40-28(31)37)23(27(36)41-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18)33-25(35)21(26(33)42(29,38)39)15-20-14-19(24(30)34)12-13-32-20/h2-15,22-23,26H,16H2,1H3,(H2,30,34)(H2,31,37)/b21-15-/t23-,26+,29-/m0/s1
InChIKeyGBGGTIPXANQFQA-IEOCDYHFSA-N
MW590.61 g/mol
LogP1.72
Rot. Bonds8

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

benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 59142484) has the molecular formula C29H26N4O8S and a molecular weight of 590.61 g/mol. Its IUPAC name is benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID59142484
Molecular FormulaC29H26N4O8S
Molecular Weight590.61 g/mol
Exact Mass590.15
IUPAC Namebenzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-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(N)=O)ccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C29H26N4O8S/c1-29(16-40-28(31)37)23(27(36)41-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18)33-25(35)21(26(33)42(29,38)39)15-20-14-19(24(30)34)12-13-32-20/h2-15,22-23,26H,16H2,1H3,(H2,30,34)(H2,31,37)/b21-15-/t23-,26+,29-/m0/s1
InChIKeyGBGGTIPXANQFQA-IEOCDYHFSA-N
XLogP1.72
TPSA189.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.61
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-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)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 59142484) is benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-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)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-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)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-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(N)=O)ccn3)[C@H]2S1(=O)=O.
What is the InChIKey of benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is GBGGTIPXANQFQA-IEOCDYHFSA-N. The full InChI is InChI=1S/C29H26N4O8S/c1-29(16-40-28(31)37)23(27(36)41-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18)33-25(35)21(26(33)42(29,38)39)15-20-14-19(24(30)34)12-13-32-20/h2-15,22-23,26H,16H2,1H3,(H2,30,34)(H2,31,37)/b21-15-/t23-,26+,29-/m0/s1.
What are the key properties of benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 590.61 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 59142484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).