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

C28H27BrN2O3 — CID 124715428

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

(2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide (PubChem CID 124715428) has the molecular formula C28H27BrN2O3 and a molecular weight of 519.44 g/mol. Its IUPAC name is (2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
• PubChem CID: 124715428
• Molecular Formula: C28H27BrN2O3
• Molecular Weight: 519.44 g/mol
• Exact Mass: 518.12
• IUPAC Name: (2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
• SMILES: CCc1cc(Br)ccc1NC(=O)[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/C28H27BrN2O3/c1-2-16-13-17(29)8-11-22(16)30-26(32)23(12-15-6-4-3-5-7-15)31-27(33)24-18-9-10-19(21-14-20(18)21)25(24)28(31)34/h3-11,13,18-21,23-25H,2,12,14H2,1H3,(H,30,32)/t18-,19-,20-,21+,23-,24-,25+/m0/s1
• InChIKey: OSYIGRZIESSSNH-YRMVJGCMSA-N
• XLogP: 4.61
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.44
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of (2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide (CID 124715428) is (2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide is CCc1cc(Br)ccc1NC(=O)[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 (2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide?

The InChIKey is OSYIGRZIESSSNH-YRMVJGCMSA-N. The full InChI is InChI=1S/C28H27BrN2O3/c1-2-16-13-17(29)8-11-22(16)30-26(32)23(12-15-6-4-3-5-7-15)31-27(33)24-18-9-10-19(21-14-20(18)21)25(24)28(31)34/h3-11,13,18-21,23-25H,2,12,14H2,1H3,(H,30,32)/t18-,19-,20-,21+,23-,24-,25+/m0/s1.

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

(2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide has a molecular weight of 519.44 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 124715428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).