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

C28H26N2O5 — CID 98107247

IUPAC(2-anilino-2-oxoethyl) (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
SMILESO=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Nc1ccccc1
InChIInChI=1S/C28H26N2O5/c31-23(29-17-9-5-2-6-10-17)15-35-28(34)22(13-16-7-3-1-4-8-16)30-26(32)24-18-11-12-19(21-14-20(18)21)25(24)27(30)33/h1-12,18-22,24-25H,13-15H2,(H,29,31)/t18-,19-,20-,21-,22+,24+,25+/m1/s1
InChIKeyJHUCDCNAHWRACC-ZLDRXPSISA-N
MW470.53 g/mol
LogP2.83
Rot. Bonds7

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

(2-anilino-2-oxoethyl) (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate (PubChem CID 98107247) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
PubChem CID98107247
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name(2-anilino-2-oxoethyl) (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
SMILESO=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Nc1ccccc1
InChIInChI=1S/C28H26N2O5/c31-23(29-17-9-5-2-6-10-17)15-35-28(34)22(13-16-7-3-1-4-8-16)30-26(32)24-18-11-12-19(21-14-20(18)21)25(24)27(30)33/h1-12,18-22,24-25H,13-15H2,(H,29,31)/t18-,19-,20-,21-,22+,24+,25+/m1/s1
InChIKeyJHUCDCNAHWRACC-ZLDRXPSISA-N
XLogP2.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

phenacyl (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 98136331
(2S)-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N,3-diphenylpropanamide
CID 98279607
[2-(4-chlorophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanoate
CID 2906533
(2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoic acid
CID 99941949
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 98136235
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] (2S)-2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 124714406
(2S)-2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-fluorophenyl)-3-phenylpropanamide
CID 124721161
(2S)-N-(4-chlorophenyl)-2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
CID 124716903
(2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-methylphenyl)-3-phenylpropanamide
CID 98279617
(2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-methylphenyl)-3-phenylpropanamide
CID 98279616
(2R)-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 98279643
(2S)-N-(4-acetylphenyl)-2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
CID 124720411

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate?
The IUPAC name of (2-anilino-2-oxoethyl) (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate (CID 98107247) is (2-anilino-2-oxoethyl) (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate?
The canonical SMILES for (2-anilino-2-oxoethyl) (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate is O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate?
The InChIKey is JHUCDCNAHWRACC-ZLDRXPSISA-N. The full InChI is InChI=1S/C28H26N2O5/c31-23(29-17-9-5-2-6-10-17)15-35-28(34)22(13-16-7-3-1-4-8-16)30-26(32)24-18-11-12-19(21-14-20(18)21)25(24)27(30)33/h1-12,18-22,24-25H,13-15H2,(H,29,31)/t18-,19-,20-,21-,22+,24+,25+/m1/s1.
What are the key properties of (2-anilino-2-oxoethyl) (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate?
(2-anilino-2-oxoethyl) (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate has a molecular weight of 470.53 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 98107247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).