(2S)-N-(4-bromo-3-chlorophenyl)-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-phenylpropanamide

C26H22BrClN2O3 — CID 98279818

About (2S)-N-(4-bromo-3-chlorophenyl)-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-phenylpropanamide

(2S)-N-(4-bromo-3-chlorophenyl)-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-phenylpropanamide (PubChem CID 98279818) has the molecular formula C26H22BrClN2O3 and a molecular weight of 525.83 g/mol. Its IUPAC name is (2S)-N-(4-bromo-3-chlorophenyl)-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-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(4-bromo-3-chlorophenyl)-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-phenylpropanamide
• PubChem CID: 98279818
• Molecular Formula: C26H22BrClN2O3
• Molecular Weight: 525.83 g/mol
• Exact Mass: 524.05
• IUPAC Name: (2S)-N-(4-bromo-3-chlorophenyl)-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-phenylpropanamide
• SMILES: O=C(Nc1ccc(Br)c(Cl)c1)[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/C26H22BrClN2O3/c27-19-9-6-14(11-20(19)28)29-24(31)21(10-13-4-2-1-3-5-13)30-25(32)22-15-7-8-16(18-12-17(15)18)23(22)26(30)33/h1-9,11,15-18,21-23H,10,12H2,(H,29,31)/t15-,16-,17-,18-,21+,22-,23+/m1/s1
• InChIKey: KMRNFCVVCHOVNR-BVWJVYMTSA-N
• XLogP: 4.71
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.83
LogP ≤ 5	4.71
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-3-chlorophenyl)-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-phenylpropanamide?

The IUPAC name of (2S)-N-(4-bromo-3-chlorophenyl)-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-phenylpropanamide (CID 98279818) is (2S)-N-(4-bromo-3-chlorophenyl)-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-phenylpropanamide.

What is the SMILES notation for (2S)-N-(4-bromo-3-chlorophenyl)-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-phenylpropanamide?

The canonical SMILES for (2S)-N-(4-bromo-3-chlorophenyl)-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-phenylpropanamide is O=C(Nc1ccc(Br)c(Cl)c1)[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-3-chlorophenyl)-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-phenylpropanamide?

The InChIKey is KMRNFCVVCHOVNR-BVWJVYMTSA-N. The full InChI is InChI=1S/C26H22BrClN2O3/c27-19-9-6-14(11-20(19)28)29-24(31)21(10-13-4-2-1-3-5-13)30-25(32)22-15-7-8-16(18-12-17(15)18)23(22)26(30)33/h1-9,11,15-18,21-23H,10,12H2,(H,29,31)/t15-,16-,17-,18-,21+,22-,23+/m1/s1.

What are the key properties of (2S)-N-(4-bromo-3-chlorophenyl)-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-phenylpropanamide?

(2S)-N-(4-bromo-3-chlorophenyl)-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-phenylpropanamide has a molecular weight of 525.83 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-bromo-3-chlorophenyl)-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-phenylpropanamide is sourced from PubChem (CID 98279818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).