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

C28H26N2O5 — CID 124713813

IUPACpropyl 4-[[3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)cc1
InChIInChI=1S/C28H26N2O5/c1-2-12-35-28(34)15-6-8-17(9-7-15)29-25(31)16-4-3-5-18(13-16)30-26(32)23-19-10-11-20(22-14-21(19)22)24(23)27(30)33/h3-11,13,19-24H,2,12,14H2,1H3,(H,29,31)/t19-,20-,21-,22-,23+,24+/m0/s1
InChIKeyHLDUULFYYIYIHB-RXOWOHSCSA-N
MW470.53 g/mol
LogP4.06
Rot. Bonds6

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

propyl 4-[[3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate (PubChem CID 124713813) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is propyl 4-[[3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate
PubChem CID124713813
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Namepropyl 4-[[3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)cc1
InChIInChI=1S/C28H26N2O5/c1-2-12-35-28(34)15-6-8-17(9-7-15)29-25(31)16-4-3-5-18(13-16)30-26(32)23-19-10-11-20(22-14-21(19)22)24(23)27(30)33/h3-11,13,19-24H,2,12,14H2,1H3,(H,29,31)/t19-,20-,21-,22-,23+,24+/m0/s1
InChIKeyHLDUULFYYIYIHB-RXOWOHSCSA-N
XLogP4.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.06
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 propyl 4-[[3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate with MolForge

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Related Compounds

butyl 4-[[3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate
CID 98236108
ethyl 4-[[3-[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate
CID 98284585
propyl 4-[[4-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate
CID 98279489
N-(4-acetylphenyl)-3-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98279148
3-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)benzamide
CID 98285419
butyl 4-[[4-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate
CID 98279492
3-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-methoxyphenyl)benzamide
CID 124724501
3-[(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-fluorophenyl)benzamide
CID 98150555
N-(4-bromophenyl)-3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzamide
CID 5183650
N-(3-acetylphenyl)-3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 124719358
ethyl 3-[(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 124723733
propyl 4-[[(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]propanoyl]amino]benzoate
CID 98278793

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate?
The IUPAC name of propyl 4-[[3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate (CID 124713813) is propyl 4-[[3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate?
The canonical SMILES for propyl 4-[[3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)cc1.
What is the InChIKey of propyl 4-[[3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate?
The InChIKey is HLDUULFYYIYIHB-RXOWOHSCSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-2-12-35-28(34)15-6-8-17(9-7-15)29-25(31)16-4-3-5-18(13-16)30-26(32)23-19-10-11-20(22-14-21(19)22)24(23)27(30)33/h3-11,13,19-24H,2,12,14H2,1H3,(H,29,31)/t19-,20-,21-,22-,23+,24+/m0/s1.
What are the key properties of propyl 4-[[3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate?
propyl 4-[[3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate has a molecular weight of 470.53 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoyl]amino]benzoate is sourced from PubChem (CID 124713813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).