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

C28H25NO5 — CID 98183791

IUPAC[(2R)-1-oxo-1-phenylbutan-2-yl] 4-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
SMILESCC[C@@H](OC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1)C(=O)c1ccccc1
InChIInChI=1S/C28H25NO5/c1-2-22(25(30)15-6-4-3-5-7-15)34-28(33)16-8-10-17(11-9-16)29-26(31)23-18-12-13-19(21-14-20(18)21)24(23)27(29)32/h3-13,18-24H,2,14H2,1H3/t18-,19-,20-,21-,22-,23-,24+/m1/s1
InChIKeyQZMZBGTZXZXKEZ-GCWMNCCDSA-N
MW455.51 g/mol
LogP4.06
Rot. Bonds6

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

[(2R)-1-oxo-1-phenylbutan-2-yl] 4-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate (PubChem CID 98183791) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is [(2R)-1-oxo-1-phenylbutan-2-yl] 4-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-phenylbutan-2-yl] 4-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
PubChem CID98183791
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name[(2R)-1-oxo-1-phenylbutan-2-yl] 4-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
SMILESCC[C@@H](OC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1)C(=O)c1ccccc1
InChIInChI=1S/C28H25NO5/c1-2-22(25(30)15-6-4-3-5-7-15)34-28(33)16-8-10-17(11-9-16)29-26(31)23-18-12-13-19(21-14-20(18)21)24(23)27(29)32/h3-13,18-24H,2,14H2,1H3/t18-,19-,20-,21-,22-,23-,24+/m1/s1
InChIKeyQZMZBGTZXZXKEZ-GCWMNCCDSA-N
XLogP4.06
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.06
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-phenylbutan-2-yl] 4-[(1R,2R,6S,7R,8S,10S)-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

(1-oxo-1-phenylbutan-2-yl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
CID 3845679
[(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-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
(1-oxo-1-phenylbutan-2-yl) 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 3441654
[(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] 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
phenacyl 4-[(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 124720840
[4-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] benzoate
CID 124715442
methyl 4-[(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 124752154
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
cyclopentyl 4-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 100799550
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-phenylbutan-2-yl] 4-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?
The IUPAC name of [(2R)-1-oxo-1-phenylbutan-2-yl] 4-[(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 98183791) is [(2R)-1-oxo-1-phenylbutan-2-yl] 4-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-phenylbutan-2-yl] 4-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?
The canonical SMILES for [(2R)-1-oxo-1-phenylbutan-2-yl] 4-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate is CC[C@@H](OC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1)C(=O)c1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-phenylbutan-2-yl] 4-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?
The InChIKey is QZMZBGTZXZXKEZ-GCWMNCCDSA-N. The full InChI is InChI=1S/C28H25NO5/c1-2-22(25(30)15-6-4-3-5-7-15)34-28(33)16-8-10-17(11-9-16)29-26(31)23-18-12-13-19(21-14-20(18)21)24(23)27(29)32/h3-13,18-24H,2,14H2,1H3/t18-,19-,20-,21-,22-,23-,24+/m1/s1.
What are the key properties of [(2R)-1-oxo-1-phenylbutan-2-yl] 4-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?
[(2R)-1-oxo-1-phenylbutan-2-yl] 4-[(1R,2R,6S,7R,8S,10S)-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 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-phenylbutan-2-yl] 4-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate is sourced from PubChem (CID 98183791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).