benzyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C23H24N2O7S — CID 14315410

IUPACbenzyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1(=O)=O
InChIInChI=1S/C23H24N2O7S/c1-23(2)19(22(28)32-13-15-9-5-3-6-10-15)25-20(27)18(21(25)33(23,29)30)24-17(26)14-31-16-11-7-4-8-12-16/h3-12,18-19,21H,13-14H2,1-2H3,(H,24,26)/t18-,19+,21-/m1/s1
InChIKeyGPCAFSOAVIHODN-SVFBPWRDSA-N
MW472.52 g/mol
LogP1.04
Rot. Bonds7

About benzyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 14315410) has the molecular formula C23H24N2O7S and a molecular weight of 472.52 g/mol. Its IUPAC name is benzyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID14315410
Molecular FormulaC23H24N2O7S
Molecular Weight472.52 g/mol
Exact Mass472.13
IUPAC Namebenzyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1(=O)=O
InChIInChI=1S/C23H24N2O7S/c1-23(2)19(22(28)32-13-15-9-5-3-6-10-15)25-20(27)18(21(25)33(23,29)30)24-17(26)14-31-16-11-7-4-8-12-16/h3-12,18-19,21H,13-14H2,1-2H3,(H,24,26)/t18-,19+,21-/m1/s1
InChIKeyGPCAFSOAVIHODN-SVFBPWRDSA-N
XLogP1.04
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 14315410) is benzyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1(=O)=O.
What is the InChIKey of benzyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is GPCAFSOAVIHODN-SVFBPWRDSA-N. The full InChI is InChI=1S/C23H24N2O7S/c1-23(2)19(22(28)32-13-15-9-5-3-6-10-15)25-20(27)18(21(25)33(23,29)30)24-17(26)14-31-16-11-7-4-8-12-16/h3-12,18-19,21H,13-14H2,1-2H3,(H,24,26)/t18-,19+,21-/m1/s1.
What are the key properties of benzyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 472.52 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 14315410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).