2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide

C30H32N2O4 — CID 98106879

About 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide

2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide (PubChem CID 98106879) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide
• PubChem CID: 98106879
• Molecular Formula: C30H32N2O4
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.24
• IUPAC Name: 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide
• SMILES: CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1
• InChI: InChI=1S/C30H32N2O4/c1-4-30(2,3)17-5-9-19(10-6-17)36-20-11-7-18(8-12-20)31-25(33)16-32-28(34)26-21-13-14-22(24-15-23(21)24)27(26)29(32)35/h5-14,21-24,26-27H,4,15-16H2,1-3H3,(H,31,33)/t21-,22+,23-,24-,26+,27-/m1/s1
• InChIKey: UTDUNZNSGCGVMQ-OVIUEIEUSA-N
• XLogP: 5.16
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide (CID 98106879) is 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide.

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

The canonical SMILES for 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide is CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1.

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

The InChIKey is UTDUNZNSGCGVMQ-OVIUEIEUSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-4-30(2,3)17-5-9-19(10-6-17)36-20-11-7-18(8-12-20)31-25(33)16-32-28(34)26-21-13-14-22(24-15-23(21)24)27(26)29(32)35/h5-14,21-24,26-27H,4,15-16H2,1-3H3,(H,31,33)/t21-,22+,23-,24-,26+,27-/m1/s1.

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

2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide has a molecular weight of 484.60 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide is sourced from PubChem (CID 98106879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).