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

C28H25NO5 — CID 98089415

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

(4-acetylphenyl) (2S)-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate (PubChem CID 98089415) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is (4-acetylphenyl) (2S)-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: (4-acetylphenyl) (2S)-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
• PubChem CID: 98089415
• Molecular Formula: C28H25NO5
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.17
• IUPAC Name: (4-acetylphenyl) (2S)-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
• SMILES: CC(=O)c1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C28H25NO5/c1-15(30)17-7-9-18(10-8-17)34-28(33)23(13-16-5-3-2-4-6-16)29-26(31)24-19-11-12-20(22-14-21(19)22)25(24)27(29)32/h2-12,19-25H,13-14H2,1H3/t19-,20-,21-,22-,23+,24-,25+/m1/s1
• InChIKey: WUZSCEDHOLDQTQ-DPPJIKRNSA-N
• XLogP: 3.46
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (4-acetylphenyl) (2S)-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate (CID 98089415) is (4-acetylphenyl) (2S)-2-[(1R,2R,6S,7R,8S,10S)-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-acetylphenyl) (2S)-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate?

The canonical SMILES for (4-acetylphenyl) (2S)-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate is CC(=O)c1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1.

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

The InChIKey is WUZSCEDHOLDQTQ-DPPJIKRNSA-N. The full InChI is InChI=1S/C28H25NO5/c1-15(30)17-7-9-18(10-8-17)34-28(33)23(13-16-5-3-2-4-6-16)29-26(31)24-19-11-12-20(22-14-21(19)22)25(24)27(29)32/h2-12,19-25H,13-14H2,1H3/t19-,20-,21-,22-,23+,24-,25+/m1/s1.

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

(4-acetylphenyl) (2S)-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate has a molecular weight of 455.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-acetylphenyl) (2S)-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 98089415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).