[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (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]-4-methylsulfanylbutanoate

C26H29NO5S — CID 98183049

IUPAC[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (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]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](C(=O)O[C@@H](C)C(=O)c1ccc(C)cc1)N1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C26H29NO5S/c1-13-4-6-15(7-5-13)23(28)14(2)32-26(31)20(10-11-33-3)27-24(29)21-16-8-9-17(19-12-18(16)19)22(21)25(27)30/h4-9,14,16-22H,10-12H2,1-3H3/t14-,16+,17+,18+,19+,20+,21-,22+/m0/s1
InChIKeyHZTXLTZBHYMZJJ-LRPYUNQRSA-N
MW467.59 g/mol
LogP3.28
Rot. Bonds8

About [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (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]-4-methylsulfanylbutanoate

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (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]-4-methylsulfanylbutanoate (PubChem CID 98183049) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (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]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (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]-4-methylsulfanylbutanoate
PubChem CID98183049
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (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]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](C(=O)O[C@@H](C)C(=O)c1ccc(C)cc1)N1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C26H29NO5S/c1-13-4-6-15(7-5-13)23(28)14(2)32-26(31)20(10-11-33-3)27-24(29)21-16-8-9-17(19-12-18(16)19)22(21)25(27)30/h4-9,14,16-22H,10-12H2,1-3H3/t14-,16+,17+,18+,19+,20+,21-,22+/m0/s1
InChIKeyHZTXLTZBHYMZJJ-LRPYUNQRSA-N
XLogP3.28
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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] (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]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[(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
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-4-methylsulfanylbutanoate
CID 3829254
[(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
[(2R)-1-oxo-1-phenylpropan-2-yl] (2R)-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 99719803
[(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
[(2R)-1-oxo-1-phenylpropan-2-yl] (2S)-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-methylbutanoate
CID 98183039
[(2S)-1-oxo-1-phenylpropan-2-yl] (2S)-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-methylbutanoate
CID 98183037
[(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
[(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-fluorophenyl)-2-oxoethyl] (2R)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124717065
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124717066

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (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]-4-methylsulfanylbutanoate?
The IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (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]-4-methylsulfanylbutanoate (CID 98183049) is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (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]-4-methylsulfanylbutanoate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (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]-4-methylsulfanylbutanoate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (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]-4-methylsulfanylbutanoate is CSCC[C@H](C(=O)O[C@@H](C)C(=O)c1ccc(C)cc1)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)-1-(4-methylphenyl)-1-oxopropan-2-yl] (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]-4-methylsulfanylbutanoate?
The InChIKey is HZTXLTZBHYMZJJ-LRPYUNQRSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-13-4-6-15(7-5-13)23(28)14(2)32-26(31)20(10-11-33-3)27-24(29)21-16-8-9-17(19-12-18(16)19)22(21)25(27)30/h4-9,14,16-22H,10-12H2,1-3H3/t14-,16+,17+,18+,19+,20+,21-,22+/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (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]-4-methylsulfanylbutanoate?
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (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]-4-methylsulfanylbutanoate has a molecular weight of 467.59 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (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]-4-methylsulfanylbutanoate is sourced from PubChem (CID 98183049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).