(2S)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]-3-phenylpropanamide

About (2S)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]-3-phenylpropanamide

(2S)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]-3-phenylpropanamide (PubChem CID 124769602) has the molecular formula C33H30N2O5 and a molecular weight of 534.61 g/mol. Its IUPAC name is (2S)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]-3-phenylpropanamide.

Molecular Properties

Compound Name	(2S)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]-3-phenylpropanamide
PubChem CID	124769602
Molecular Formula	C33H30N2O5
Molecular Weight	534.61 g/mol
Exact Mass	534.22
IUPAC Name	(2S)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]-3-phenylpropanamide
SMILES	COc1ccc(Oc2ccc(NC(=O)[C@H](Cc3ccccc3)N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1
InChI	InChI=1S/C33H30N2O5/c1-39-21-11-13-23(14-12-21)40-22-9-7-20(8-10-22)34-31(36)28(17-19-5-3-2-4-6-19)35-32(37)29-24-15-16-25(27-18-26(24)27)30(29)33(35)38/h2-16,24-30H,17-18H2,1H3,(H,34,36)/t24-,25-,26-,27+,28-,29-,30+/m0/s1
InChIKey	JTSFUGYMOQZKBL-RMLFXWQJSA-N
XLogP	5.09
TPSA	84.94 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]-3-phenylpropanamide (CID 124769602) is (2S)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]-3-phenylpropanamide is COc1ccc(Oc2ccc(NC(=O)[C@H](Cc3ccccc3)N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1.

What is the InChIKey of (2S)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]-3-phenylpropanamide?

The InChIKey is JTSFUGYMOQZKBL-RMLFXWQJSA-N. The full InChI is InChI=1S/C33H30N2O5/c1-39-21-11-13-23(14-12-21)40-22-9-7-20(8-10-22)34-31(36)28(17-19-5-3-2-4-6-19)35-32(37)29-24-15-16-25(27-18-26(24)27)30(29)33(35)38/h2-16,24-30H,17-18H2,1H3,(H,34,36)/t24-,25-,26-,27+,28-,29-,30+/m0/s1.

What are the key properties of (2S)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]-3-phenylpropanamide?

(2S)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]-3-phenylpropanamide has a molecular weight of 534.61 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]-3-phenylpropanamide is sourced from PubChem (CID 124769602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).