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

C28H25NO5 — CID 124717889

IUPAC[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C28H25NO5/c1-14-7-9-16(10-8-14)25(30)15(2)34-28(33)19-5-3-4-6-22(19)29-26(31)23-17-11-12-18(21-13-20(17)21)24(23)27(29)32/h3-12,15,17-18,20-21,23-24H,13H2,1-2H3/t15-,17-,18-,20-,21+,23-,24+/m0/s1
InChIKeyAKTZJGDLEGAUFQ-JULMROFDSA-N
MW455.51 g/mol
LogP3.98
Rot. Bonds5

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

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate (PubChem CID 124717889) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
PubChem CID124717889
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C28H25NO5/c1-14-7-9-16(10-8-14)25(30)15(2)34-28(33)19-5-3-4-6-22(19)29-26(31)23-17-11-12-18(21-13-20(17)21)24(23)27(29)32/h3-12,15,17-18,20-21,23-24H,13H2,1-2H3/t15-,17-,18-,20-,21+,23-,24+/m0/s1
InChIKeyAKTZJGDLEGAUFQ-JULMROFDSA-N
XLogP3.98
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate with MolForge

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Related Compounds

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98127047
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98127049
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98127079
[2-(4-methylphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124723282
[(2R)-1-oxo-1-phenylbutan-2-yl] 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98183775
[(2S)-1-oxo-1-phenylbutan-2-yl] 2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124720907
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 100807589
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 98142742
(1-oxo-1-phenylpropan-2-yl) 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 2902796
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 4556400
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 3482983
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124722450

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?
The IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate (CID 124717889) is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate is Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?
The InChIKey is AKTZJGDLEGAUFQ-JULMROFDSA-N. The full InChI is InChI=1S/C28H25NO5/c1-14-7-9-16(10-8-14)25(30)15(2)34-28(33)19-5-3-4-6-22(19)29-26(31)23-17-11-12-18(21-13-20(17)21)24(23)27(29)32/h3-12,15,17-18,20-21,23-24H,13H2,1-2H3/t15-,17-,18-,20-,21+,23-,24+/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate has a molecular weight of 455.51 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate is sourced from PubChem (CID 124717889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).