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

C27H24BrClN2O3 — CID 98167231

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

(2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide (PubChem CID 98167231) has the molecular formula C27H24BrClN2O3 and a molecular weight of 539.86 g/mol. Its IUPAC name is (2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1R,2S,6R,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: (2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
• PubChem CID: 98167231
• Molecular Formula: C27H24BrClN2O3
• Molecular Weight: 539.86 g/mol
• Exact Mass: 538.07
• IUPAC Name: (2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
• SMILES: Cc1c(NC(=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)ccc(Br)c1Cl
• InChI: InChI=1S/C27H24BrClN2O3/c1-13-20(10-9-19(28)24(13)29)30-25(32)21(11-14-5-3-2-4-6-14)31-26(33)22-15-7-8-16(18-12-17(15)18)23(22)27(31)34/h2-10,15-18,21-23H,11-12H2,1H3,(H,30,32)/t15-,16-,17-,18-,21-,22-,23+/m1/s1
• InChIKey: KGEBRGWQKQJPHX-KPINYMTQSA-N
• XLogP: 5.01
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.86
LogP ≤ 5	5.01
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 (2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1R,2S,6R,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 (2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide (CID 98167231) is (2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1R,2S,6R,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 (2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1R,2S,6R,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 (2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide is Cc1c(NC(=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)ccc(Br)c1Cl.

What is the InChIKey of (2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1R,2S,6R,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 KGEBRGWQKQJPHX-KPINYMTQSA-N. The full InChI is InChI=1S/C27H24BrClN2O3/c1-13-20(10-9-19(28)24(13)29)30-25(32)21(11-14-5-3-2-4-6-14)31-26(33)22-15-7-8-16(18-12-17(15)18)23(22)27(31)34/h2-10,15-18,21-23H,11-12H2,1H3,(H,30,32)/t15-,16-,17-,18-,21-,22-,23+/m1/s1.

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

(2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1R,2S,6R,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 539.86 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(4-bromo-3-chloro-2-methylphenyl)-2-[(1R,2S,6R,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 98167231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).