[(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

C23H23NO5 — CID 99719803

IUPAC[(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
SMILESC[C@H](C(=O)O[C@H](C)C(=O)c1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C23H23NO5/c1-11(23(28)29-12(2)20(25)13-6-4-3-5-7-13)24-21(26)18-14-8-9-15(17-10-16(14)17)19(18)22(24)27/h3-9,11-12,14-19H,10H2,1-2H3/t11-,12-,14-,15-,16-,17+,18+,19+/m1/s1
InChIKeyPJEWTIDBYNHYEL-CQWCDLIRSA-N
MW393.44 g/mol
LogP2.24
Rot. Bonds5

About [(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

[(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 (PubChem CID 99719803) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID99719803
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name[(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
SMILESC[C@H](C(=O)O[C@H](C)C(=O)c1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C23H23NO5/c1-11(23(28)29-12(2)20(25)13-6-4-3-5-7-13)24-21(26)18-14-8-9-15(17-10-16(14)17)19(18)22(24)27/h3-9,11-12,14-19H,10H2,1-2H3/t11-,12-,14-,15-,16-,17+,18+,19+/m1/s1
InChIKeyPJEWTIDBYNHYEL-CQWCDLIRSA-N
XLogP2.24
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.24
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 [(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 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
[(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
[(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
(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]propanoic acid
CID 99984139
[(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
(1S,2S,6R,7R,8S,10R)-4-[(1S)-1-phenylethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 21311355
[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
[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
(2S)-N-benzyl-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 98278836
(4-bromophenyl) (2R)-2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124714206
(2R)-N-benzyl-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 124718458
(4-bromophenyl) (2S)-2-[(1S,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 23197969

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H](C(=O)O[C@H](C)C(=O)c1ccccc1)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 [(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?
The InChIKey is PJEWTIDBYNHYEL-CQWCDLIRSA-N. The full InChI is InChI=1S/C23H23NO5/c1-11(23(28)29-12(2)20(25)13-6-4-3-5-7-13)24-21(26)18-14-8-9-15(17-10-16(14)17)19(18)22(24)27/h3-9,11-12,14-19H,10H2,1-2H3/t11-,12-,14-,15-,16-,17+,18+,19+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 393.44 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 99719803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).