(4-phenylphenyl) (2S)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate

C32H27NO4 — CID 124720813

About (4-phenylphenyl) (2S)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate

(4-phenylphenyl) (2S)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate (PubChem CID 124720813) has the molecular formula C32H27NO4 and a molecular weight of 489.57 g/mol. Its IUPAC name is (4-phenylphenyl) (2S)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: (4-phenylphenyl) (2S)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
• PubChem CID: 124720813
• Molecular Formula: C32H27NO4
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.19
• IUPAC Name: (4-phenylphenyl) (2S)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
• SMILES: O=C(Oc1ccc(-c2ccccc2)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O
• InChI: InChI=1S/C32H27NO4/c34-30-28-23-15-16-24(26-18-25(23)26)29(28)31(35)33(30)27(17-19-7-3-1-4-8-19)32(36)37-22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1-16,23-29H,17-18H2/t23-,24-,25-,26+,27-,28+,29+/m0/s1
• InChIKey: LRVAZUSOZXJPNF-VLHPJGBISA-N
• XLogP: 4.92
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) (2S)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate?

The IUPAC name of (4-phenylphenyl) (2S)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate (CID 124720813) is (4-phenylphenyl) (2S)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate.

What is the SMILES notation for (4-phenylphenyl) (2S)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate?

The canonical SMILES for (4-phenylphenyl) (2S)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate is O=C(Oc1ccc(-c2ccccc2)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O.

What is the InChIKey of (4-phenylphenyl) (2S)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate?

The InChIKey is LRVAZUSOZXJPNF-VLHPJGBISA-N. The full InChI is InChI=1S/C32H27NO4/c34-30-28-23-15-16-24(26-18-25(23)26)29(28)31(35)33(30)27(17-19-7-3-1-4-8-19)32(36)37-22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1-16,23-29H,17-18H2/t23-,24-,25-,26+,27-,28+,29+/m0/s1.

What are the key properties of (4-phenylphenyl) (2S)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate?

(4-phenylphenyl) (2S)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate has a molecular weight of 489.57 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-phenylphenyl) (2S)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 124720813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).