methyl (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C35H31N2O5PS — CID 11758602

IUPACmethyl (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILESCOC(=O)C1C(C=P(c2ccccc2)(c2ccccc2)c2ccccc2)=CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12
InChIInChI=1S/C35H31N2O5PS/c1-41-35(40)32-25(24-44-34-31(33(39)37(32)34)36-30(38)22-42-26-14-6-2-7-15-26)23-43(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,23-24,31-32,34H,22H2,1H3,(H,36,38)/t31-,32?,34-/m1/s1
InChIKeyUPVZVZKRHYZBKI-HDMYTLRGSA-N
MW622.68 g/mol
LogP3.69
Rot. Bonds9

About methyl (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

methyl (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 11758602) has the molecular formula C35H31N2O5PS and a molecular weight of 622.68 g/mol. Its IUPAC name is methyl (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
PubChem CID11758602
Molecular FormulaC35H31N2O5PS
Molecular Weight622.68 g/mol
Exact Mass622.17
IUPAC Namemethyl (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILESCOC(=O)C1C(C=P(c2ccccc2)(c2ccccc2)c2ccccc2)=CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12
InChIInChI=1S/C35H31N2O5PS/c1-41-35(40)32-25(24-44-34-31(33(39)37(32)34)36-30(38)22-42-26-14-6-2-7-15-26)23-43(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,23-24,31-32,34H,22H2,1H3,(H,36,38)/t31-,32?,34-/m1/s1
InChIKeyUPVZVZKRHYZBKI-HDMYTLRGSA-N
XLogP3.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.68
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The IUPAC name of methyl (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 11758602) is methyl (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.
What is the SMILES notation for methyl (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The canonical SMILES for methyl (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is COC(=O)C1C(C=P(c2ccccc2)(c2ccccc2)c2ccccc2)=CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12.
What is the InChIKey of methyl (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The InChIKey is UPVZVZKRHYZBKI-HDMYTLRGSA-N. The full InChI is InChI=1S/C35H31N2O5PS/c1-41-35(40)32-25(24-44-34-31(33(39)37(32)34)36-30(38)22-42-26-14-6-2-7-15-26)23-43(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,23-24,31-32,34H,22H2,1H3,(H,36,38)/t31-,32?,34-/m1/s1.
What are the key properties of methyl (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
methyl (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 622.68 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(triphenyl-λ5-phosphanylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 11758602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).