[(Z,2Z)-2-(3-methylidene-2-pyridinylidene)pent-3-enyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C27H29N3O5S — CID 90148163

About [(Z,2Z)-2-(3-methylidene-2-pyridinylidene)pent-3-enyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

[(Z,2Z)-2-(3-methylidene-2-pyridinylidene)pent-3-enyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 90148163) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is [(Z,2Z)-2-(3-methylidene-2-pyridinylidene)pent-3-enyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: [(Z,2Z)-2-(3-methylidene-2-pyridinylidene)pent-3-enyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 90148163
• Molecular Formula: C27H29N3O5S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.18
• IUPAC Name: [(Z,2Z)-2-(3-methylidene-2-pyridinylidene)pent-3-enyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: C=c1cccn/c1=C(\C=C/C)COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1(C)C
• InChI: InChI=1S/C27H29N3O5S/c1-5-10-18(21-17(2)11-9-14-28-21)15-35-26(33)23-27(3,4)36-25-22(24(32)30(23)25)29-20(31)16-34-19-12-7-6-8-13-19/h5-14,22-23,25H,2,15-16H2,1,3-4H3,(H,29,31)/b10-5-,21-18-/t22-,23+,25-/m1/s1
• InChIKey: FYQYIGQQDDHPHI-PUJRCOHGSA-N
• XLogP: 1.39
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(Z,2Z)-2-(3-methylidene-2-pyridinylidene)pent-3-enyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of [(Z,2Z)-2-(3-methylidene-2-pyridinylidene)pent-3-enyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 90148163) is [(Z,2Z)-2-(3-methylidene-2-pyridinylidene)pent-3-enyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for [(Z,2Z)-2-(3-methylidene-2-pyridinylidene)pent-3-enyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for [(Z,2Z)-2-(3-methylidene-2-pyridinylidene)pent-3-enyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C=c1cccn/c1=C(\C=C/C)COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1(C)C.

What is the InChIKey of [(Z,2Z)-2-(3-methylidene-2-pyridinylidene)pent-3-enyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is FYQYIGQQDDHPHI-PUJRCOHGSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-5-10-18(21-17(2)11-9-14-28-21)15-35-26(33)23-27(3,4)36-25-22(24(32)30(23)25)29-20(31)16-34-19-12-7-6-8-13-19/h5-14,22-23,25H,2,15-16H2,1,3-4H3,(H,29,31)/b10-5-,21-18-/t22-,23+,25-/m1/s1.

What are the key properties of [(Z,2Z)-2-(3-methylidene-2-pyridinylidene)pent-3-enyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

[(Z,2Z)-2-(3-methylidene-2-pyridinylidene)pent-3-enyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,2Z)-2-(3-methylidene-2-pyridinylidene)pent-3-enyl] (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 90148163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).