(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-(furan-2-ylmethyl)-3-phenylpropanamide

C25H24N2O4 — CID 98166792

IUPAC(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-(furan-2-ylmethyl)-3-phenylpropanamide
SMILESO=C(NCc1ccco1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C25H24N2O4/c28-23(26-13-15-7-4-10-31-15)20(11-14-5-2-1-3-6-14)27-24(29)21-16-8-9-17(19-12-18(16)19)22(21)25(27)30/h1-10,16-22H,11-13H2,(H,26,28)/t16-,17-,18-,19-,20-,21+,22+/m1/s1
InChIKeyQUPXXFWXUSLVRA-ZEVCKCCMSA-N
MW416.48 g/mol
LogP2.56
Rot. Bonds6

About (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-(furan-2-ylmethyl)-3-phenylpropanamide

(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-(furan-2-ylmethyl)-3-phenylpropanamide (PubChem CID 98166792) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is (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-(furan-2-ylmethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(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-(furan-2-ylmethyl)-3-phenylpropanamide
PubChem CID98166792
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name(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-(furan-2-ylmethyl)-3-phenylpropanamide
SMILESO=C(NCc1ccco1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C25H24N2O4/c28-23(26-13-15-7-4-10-31-15)20(11-14-5-2-1-3-6-14)27-24(29)21-16-8-9-17(19-12-18(16)19)22(21)25(27)30/h1-10,16-22H,11-13H2,(H,26,28)/t16-,17-,18-,19-,20-,21+,22+/m1/s1
InChIKeyQUPXXFWXUSLVRA-ZEVCKCCMSA-N
XLogP2.56
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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-(furan-2-ylmethyl)-3-phenylpropanamide with MolForge

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Related Compounds

(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-(furan-2-ylmethyl)propanamide
CID 98278843
(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-(furan-2-ylmethyl)propanamide
CID 98278844
(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
(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-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 124536568
(2S)-N-benzyl-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 124717216
(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
(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-(2-ethylphenyl)-3-phenylpropanamide
CID 98279751
(2S)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methylphenyl)-3-phenylpropanamide
CID 124724426
(2S)-N-(2,6-diethylphenyl)-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
CID 98279717
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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-(furan-2-ylmethyl)-3-phenylpropanamide?
The IUPAC name of (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-(furan-2-ylmethyl)-3-phenylpropanamide (CID 98166792) is (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-(furan-2-ylmethyl)-3-phenylpropanamide.
What is the SMILES notation for (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-(furan-2-ylmethyl)-3-phenylpropanamide?
The canonical SMILES for (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-(furan-2-ylmethyl)-3-phenylpropanamide is O=C(NCc1ccco1)[C@@H](Cc1ccccc1)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)-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-(furan-2-ylmethyl)-3-phenylpropanamide?
The InChIKey is QUPXXFWXUSLVRA-ZEVCKCCMSA-N. The full InChI is InChI=1S/C25H24N2O4/c28-23(26-13-15-7-4-10-31-15)20(11-14-5-2-1-3-6-14)27-24(29)21-16-8-9-17(19-12-18(16)19)22(21)25(27)30/h1-10,16-22H,11-13H2,(H,26,28)/t16-,17-,18-,19-,20-,21+,22+/m1/s1.
What are the key properties of (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-(furan-2-ylmethyl)-3-phenylpropanamide?
(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-(furan-2-ylmethyl)-3-phenylpropanamide has a molecular weight of 416.48 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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-(furan-2-ylmethyl)-3-phenylpropanamide is sourced from PubChem (CID 98166792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).