methyl 4-[[(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoyl]amino]benzoate

C26H24N2O5 — CID 124764048

IUPACmethyl 4-[[(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C26H24N2O5/c1-33-26(32)16-9-11-19(12-10-16)27-23(29)20(13-15-5-3-2-4-6-15)28-24(30)21-17-7-8-18(14-17)22(21)25(28)31/h2-12,17-18,20-22H,13-14H2,1H3,(H,27,29)/t17-,18-,20-,21+,22+/m0/s1
InChIKeyIRUDFGZNFIITJO-BGJPATFMSA-N
MW444.49 g/mol
LogP2.83
Rot. Bonds6

About methyl 4-[[(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoyl]amino]benzoate

methyl 4-[[(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoyl]amino]benzoate (PubChem CID 124764048) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoyl]amino]benzoate
PubChem CID124764048
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Namemethyl 4-[[(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C26H24N2O5/c1-33-26(32)16-9-11-19(12-10-16)27-23(29)20(13-15-5-3-2-4-6-15)28-24(30)21-17-7-8-18(14-17)22(21)25(28)31/h2-12,17-18,20-22H,13-14H2,1H3,(H,27,29)/t17-,18-,20-,21+,22+/m0/s1
InChIKeyIRUDFGZNFIITJO-BGJPATFMSA-N
XLogP2.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
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 methyl 4-[[(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]amino]benzoate
CID 3749616
(2R)-N-(4-acetylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98279841
(2R)-N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98208692
(2R)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-fluorophenyl)-3-phenylpropanamide
CID 98279846
(2S)-N-(3,4-dimethylphenyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 124722545
(2R)-N-(3,4-dimethylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98279852
(2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methoxyphenyl)-3-phenylpropanamide
CID 98193298
propan-2-yl 4-[[(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate
CID 98267749
propan-2-yl 4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoyl]amino]benzoate
CID 2981019
(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
N-(4-acetylphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide
CID 3700497
(2S)-N-(4-acetylphenyl)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
CID 124720410

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoyl]amino]benzoate (CID 124764048) is methyl 4-[[(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1.
What is the InChIKey of methyl 4-[[(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoyl]amino]benzoate?
The InChIKey is IRUDFGZNFIITJO-BGJPATFMSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-33-26(32)16-9-11-19(12-10-16)27-23(29)20(13-15-5-3-2-4-6-15)28-24(30)21-17-7-8-18(14-17)22(21)25(28)31/h2-12,17-18,20-22H,13-14H2,1H3,(H,27,29)/t17-,18-,20-,21+,22+/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoyl]amino]benzoate?
methyl 4-[[(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoyl]amino]benzoate has a molecular weight of 444.49 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 124764048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).