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]-2-phenylacetate

C31H27N3O6S — CID 46887709

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]-2-phenylacetate

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]-2-phenylacetate (PubChem CID 46887709) has the molecular formula C31H27N3O6S and a molecular weight of 569.64 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]-2-phenylacetate.

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]-2-phenylacetate
• PubChem CID: 46887709
• Molecular Formula: C31H27N3O6S
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.16
• 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]-2-phenylacetate
• SMILES: CC1(C)S[C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2[C@H]1C(=O)N[C@H](C(=O)OCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H27N3O6S/c1-31(2)24(34-28(38)23(29(34)41-31)33-26(36)20-15-9-10-16-21(20)27(33)37)25(35)32-22(19-13-7-4-8-14-19)30(39)40-17-18-11-5-3-6-12-18/h3-16,22-24,29H,17H2,1-2H3,(H,32,35)/t22-,23+,24-,29+/m0/s1
• InChIKey: TVCXLFIIKAXKBX-HNFJUSDZSA-N
• XLogP: 3.31
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	3.31
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]-2-phenylacetate?

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]-2-phenylacetate (CID 46887709) 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]-2-phenylacetate.

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]-2-phenylacetate?

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]-2-phenylacetate is CC1(C)S[C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2[C@H]1C(=O)N[C@H](C(=O)OCc1ccccc1)c1ccccc1.

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]-2-phenylacetate?

The InChIKey is TVCXLFIIKAXKBX-HNFJUSDZSA-N. The full InChI is InChI=1S/C31H27N3O6S/c1-31(2)24(34-28(38)23(29(34)41-31)33-26(36)20-15-9-10-16-21(20)27(33)37)25(35)32-22(19-13-7-4-8-14-19)30(39)40-17-18-11-5-3-6-12-18/h3-16,22-24,29H,17H2,1-2H3,(H,32,35)/t22-,23+,24-,29+/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]-2-phenylacetate?

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]-2-phenylacetate has a molecular weight of 569.64 g/mol, XLogP of 3.31, 7 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]-2-phenylacetate is sourced from PubChem (CID 46887709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).