(2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide

C26H25BrN2O3 — CID 1331292

IUPAC(2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
SMILESCCc1cc(Br)ccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C26H25BrN2O3/c1-2-16-14-19(27)10-11-20(16)28-24(30)21(12-15-6-4-3-5-7-15)29-25(31)22-17-8-9-18(13-17)23(22)26(29)32/h3-11,14,17-18,21-23H,2,12-13H2,1H3,(H,28,30)/t17-,18+,21-,22+,23-/m0/s1
InChIKeyGYRDWOBVPDFQIO-PHXJMUFTSA-N
MW493.40 g/mol
LogP4.37
Rot. Bonds6

About (2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide

(2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide (PubChem CID 1331292) has the molecular formula C26H25BrN2O3 and a molecular weight of 493.40 g/mol. Its IUPAC name is (2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
PubChem CID1331292
Molecular FormulaC26H25BrN2O3
Molecular Weight493.40 g/mol
Exact Mass492.10
IUPAC Name(2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
SMILESCCc1cc(Br)ccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C26H25BrN2O3/c1-2-16-14-19(27)10-11-20(16)28-24(30)21(12-15-6-4-3-5-7-15)29-25(31)22-17-8-9-18(13-17)23(22)26(29)32/h3-11,14,17-18,21-23H,2,12-13H2,1H3,(H,28,30)/t17-,18+,21-,22+,23-/m0/s1
InChIKeyGYRDWOBVPDFQIO-PHXJMUFTSA-N
XLogP4.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(4-bromo-2-ethylphenyl)-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 124715428
(2S)-N-(4-bromo-2-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98192035
N-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanamide
CID 19133888
(2R)-N-(4-bromo-5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98279862
(2R)-N-(4-bromo-2-methylphenyl)-2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 98338676
(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
(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)-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
(2S)-N-(4-bromo-3-chlorophenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98279859
(2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
CID 98208742
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide (CID 1331292) is (2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide is CCc1cc(Br)ccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide?
The InChIKey is GYRDWOBVPDFQIO-PHXJMUFTSA-N. The full InChI is InChI=1S/C26H25BrN2O3/c1-2-16-14-19(27)10-11-20(16)28-24(30)21(12-15-6-4-3-5-7-15)29-25(31)22-17-8-9-18(13-17)23(22)26(29)32/h3-11,14,17-18,21-23H,2,12-13H2,1H3,(H,28,30)/t17-,18+,21-,22+,23-/m0/s1.
What are the key properties of (2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide?
(2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide has a molecular weight of 493.40 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromo-2-ethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 1331292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).