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

C22H23BrN2O3 — CID 98279955

IUPAC(2R)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
SMILESCc1cc(NC(=O)[C@@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c(C)cc1Br
InChIInChI=1S/C22H23BrN2O3/c1-9-7-17(10(2)6-16(9)23)24-20(26)11(3)25-21(27)18-12-4-5-13(15-8-14(12)15)19(18)22(25)28/h4-7,11-15,18-19H,8H2,1-3H3,(H,24,26)/t11-,12-,13-,14-,15-,18+,19+/m1/s1
InChIKeyXAJRWMRGRYGNSD-VEURHVGXSA-N
MW443.34 g/mol
LogP3.45
Rot. Bonds3

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

(2R)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide (PubChem CID 98279955) has the molecular formula C22H23BrN2O3 and a molecular weight of 443.34 g/mol. Its IUPAC name is (2R)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
PubChem CID98279955
Molecular FormulaC22H23BrN2O3
Molecular Weight443.34 g/mol
Exact Mass442.09
IUPAC Name(2R)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
SMILESCc1cc(NC(=O)[C@@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c(C)cc1Br
InChIInChI=1S/C22H23BrN2O3/c1-9-7-17(10(2)6-16(9)23)24-20(26)11(3)25-21(27)18-12-4-5-13(15-8-14(12)15)19(18)22(25)28/h4-7,11-15,18-19H,8H2,1-3H3,(H,24,26)/t11-,12-,13-,14-,15-,18+,19+/m1/s1
InChIKeyXAJRWMRGRYGNSD-VEURHVGXSA-N
XLogP3.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 98279963
(2R)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 100807264
(2S)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 124719960
(2R)-N-(4-bromo-2-methylphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 98279941
(2S)-N-(4-bromo-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]propanamide
CID 98279942
N-(2,5-dimethylphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanamide
CID 3845686
(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
(2S)-N-(5-chloro-2-methylphenyl)-2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124768967
N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98279260
N-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanamide
CID 3748550
(2R)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-ethylphenyl)propanamide
CID 98278876
(2R)-N-(3-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 98278847

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide?
The IUPAC name of (2R)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide (CID 98279955) is (2R)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide.
What is the SMILES notation for (2R)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide?
The canonical SMILES for (2R)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide is Cc1cc(NC(=O)[C@@H](C)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 (2R)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide?
The InChIKey is XAJRWMRGRYGNSD-VEURHVGXSA-N. The full InChI is InChI=1S/C22H23BrN2O3/c1-9-7-17(10(2)6-16(9)23)24-20(26)11(3)25-21(27)18-12-4-5-13(15-8-14(12)15)19(18)22(25)28/h4-7,11-15,18-19H,8H2,1-3H3,(H,24,26)/t11-,12-,13-,14-,15-,18+,19+/m1/s1.
What are the key properties of (2R)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide?
(2R)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide has a molecular weight of 443.34 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-bromo-2,5-dimethylphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide is sourced from PubChem (CID 98279955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).