benzyl 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]acetate

C25H23N3O6S — CID 46887711

About benzyl 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]acetate

benzyl 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]acetate (PubChem CID 46887711) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is benzyl 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]acetate.

Molecular Properties

• Compound Name: benzyl 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]acetate
• PubChem CID: 46887711
• Molecular Formula: C25H23N3O6S
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.13
• IUPAC Name: benzyl 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]acetate
• SMILES: CC1(C)S[C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2[C@H]1C(=O)NCC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H23N3O6S/c1-25(2)19(20(30)26-12-17(29)34-13-14-8-4-3-5-9-14)28-23(33)18(24(28)35-25)27-21(31)15-10-6-7-11-16(15)22(27)32/h3-11,18-19,24H,12-13H2,1-2H3,(H,26,30)/t18-,19+,24-/m1/s1
• InChIKey: GWIOKUSGQIWFEV-YDIMBITNSA-N
• XLogP: 1.57
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	1.57
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 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]acetate?

The IUPAC name of benzyl 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]acetate (CID 46887711) is benzyl 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]acetate.

What is the SMILES notation for benzyl 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]acetate?

The canonical SMILES for benzyl 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]acetate is CC1(C)S[C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2[C@H]1C(=O)NCC(=O)OCc1ccccc1.

What is the InChIKey of benzyl 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]acetate?

The InChIKey is GWIOKUSGQIWFEV-YDIMBITNSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-25(2)19(20(30)26-12-17(29)34-13-14-8-4-3-5-9-14)28-23(33)18(24(28)35-25)27-21(31)15-10-6-7-11-16(15)22(27)32/h3-11,18-19,24H,12-13H2,1-2H3,(H,26,30)/t18-,19+,24-/m1/s1.

What are the key properties of benzyl 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]acetate?

benzyl 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]acetate has a molecular weight of 493.54 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 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]acetate is sourced from PubChem (CID 46887711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).