benzyl (2S)-2-[[(2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]propanoate

C26H25N3O6S — CID 46887710

About benzyl (2S)-2-[[(2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]propanoate

benzyl (2S)-2-[[(2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]propanoate (PubChem CID 46887710) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]propanoate
• PubChem CID: 46887710
• Molecular Formula: C26H25N3O6S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.15
• IUPAC Name: benzyl (2S)-2-[[(2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]propanoate
• SMILES: C[C@H](NC(=O)[C@@H]1N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2SC1(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C26H25N3O6S/c1-14(25(34)35-13-15-9-5-4-6-10-15)27-20(30)19-26(2,3)36-24-18(23(33)29(19)24)28-21(31)16-11-7-8-12-17(16)22(28)32/h4-12,14,18-19,24H,13H2,1-3H3,(H,27,30)/t14-,18+,19-,24+/m0/s1
• InChIKey: IFGZZWQWQDYUGW-HVXFUGBPSA-N
• XLogP: 1.96
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[(2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]propanoate (CID 46887710) is benzyl (2S)-2-[[(2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]propanoate is C[C@H](NC(=O)[C@@H]1N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2SC1(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[(2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]propanoate?

The InChIKey is IFGZZWQWQDYUGW-HVXFUGBPSA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-14(25(34)35-13-15-9-5-4-6-10-15)27-20(30)19-26(2,3)36-24-18(23(33)29(19)24)28-21(31)16-11-7-8-12-17(16)22(28)32/h4-12,14,18-19,24H,13H2,1-3H3,(H,27,30)/t14-,18+,19-,24+/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]propanoate?

benzyl (2S)-2-[[(2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]propanoate has a molecular weight of 507.57 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]propanoate is sourced from PubChem (CID 46887710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).