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

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

(2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide (PubChem CID 124713638) has the molecular formula C28H27BrN2O3 and a molecular weight of 519.44 g/mol. Its IUPAC name is (2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1S,2S,6R,7S,8S,10R)-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-2,5-dimethylphenyl)-2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
PubChem CID	124713638
Molecular Formula	C28H27BrN2O3
Molecular Weight	519.44 g/mol
Exact Mass	518.12
IUPAC Name	(2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
SMILES	Cc1cc(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)c(C)cc1Br
InChI	InChI=1S/C28H27BrN2O3/c1-14-11-22(15(2)10-21(14)29)30-26(32)23(12-16-6-4-3-5-7-16)31-27(33)24-17-8-9-18(20-13-19(17)20)25(24)28(31)34/h3-11,17-20,23-25H,12-13H2,1-2H3,(H,30,32)/t17-,18-,19-,20+,23-,24-,25+/m0/s1
InChIKey	FXFIRZYOZWVQGV-KZLDNJQNSA-N
XLogP	4.67
TPSA	66.48 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.44
LogP ≤ 5	4.67
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1S,2S,6R,7S,8S,10R)-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-2,5-dimethylphenyl)-2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide (CID 124713638) is (2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1S,2S,6R,7S,8S,10R)-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-2,5-dimethylphenyl)-2-[(1S,2S,6R,7S,8S,10R)-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-2,5-dimethylphenyl)-2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide is Cc1cc(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)c(C)cc1Br.

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

The InChIKey is FXFIRZYOZWVQGV-KZLDNJQNSA-N. The full InChI is InChI=1S/C28H27BrN2O3/c1-14-11-22(15(2)10-21(14)29)30-26(32)23(12-16-6-4-3-5-7-16)31-27(33)24-17-8-9-18(20-13-19(17)20)25(24)28(31)34/h3-11,17-20,23-25H,12-13H2,1-2H3,(H,30,32)/t17-,18-,19-,20+,23-,24-,25+/m0/s1.

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

(2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1S,2S,6R,7S,8S,10R)-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 4.67, 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-2,5-dimethylphenyl)-2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 124713638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).