(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

C30H32N2O3 — CID 98279717

IUPAC(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
SMILESCCc1cccc(CC)c1NC(=O)[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/C30H32N2O3/c1-3-18-11-8-12-19(4-2)27(18)31-28(33)24(15-17-9-6-5-7-10-17)32-29(34)25-20-13-14-21(23-16-22(20)23)26(25)30(32)35/h5-14,20-26H,3-4,15-16H2,1-2H3,(H,31,33)/t20-,21-,22-,23-,24+,25-,26+/m1/s1
InChIKeyWLTHKASRLBTGQR-HYQODAJXSA-N
MW468.60 g/mol
LogP4.41
Rot. Bonds7

About (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

(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 (PubChem CID 98279717) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98279717
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name(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
SMILESCCc1cccc(CC)c1NC(=O)[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/C30H32N2O3/c1-3-18-11-8-12-19(4-2)27(18)31-28(33)24(15-17-9-6-5-7-10-17)32-29(34)25-20-13-14-21(23-16-22(20)23)26(25)30(32)35/h5-14,20-26H,3-4,15-16H2,1-2H3,(H,31,33)/t20-,21-,22-,23-,24+,25-,26+/m1/s1
InChIKeyWLTHKASRLBTGQR-HYQODAJXSA-N
XLogP4.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.41
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'}

Analyze (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 with MolForge

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Related Compounds

(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-[(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)-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
(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-(4-methylphenyl)-3-phenylpropanamide
CID 98279617
(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-[(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)-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-(3-methylphenyl)-3-phenylpropanamide
CID 124713691
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
(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-(2-chlorophenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide
CID 3536756
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cccc(CC)c1NC(=O)[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 (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?
The InChIKey is WLTHKASRLBTGQR-HYQODAJXSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-3-18-11-8-12-19(4-2)27(18)31-28(33)24(15-17-9-6-5-7-10-17)32-29(34)25-20-13-14-21(23-16-22(20)23)26(25)30(32)35/h5-14,20-26H,3-4,15-16H2,1-2H3,(H,31,33)/t20-,21-,22-,23-,24+,25-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 468.60 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98279717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).