(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-(2-methoxyphenoxy)phenyl]-3-phenylpropanamide

C33H30N2O5 — CID 124715063

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-(2-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-(2-methoxyphenoxy)phenyl]-3-phenylpropanamide (PubChem CID 124715063) 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-(2-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-(2-methoxyphenoxy)phenyl]-3-phenylpropanamide
• PubChem CID: 124715063
• 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-(2-methoxyphenoxy)phenyl]-3-phenylpropanamide
• SMILES: COc1ccccc1Oc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C33H30N2O5/c1-39-27-9-5-6-10-28(27)40-21-13-11-20(12-14-21)34-31(36)26(17-19-7-3-2-4-8-19)35-32(37)29-22-15-16-23(25-18-24(22)25)30(29)33(35)38/h2-16,22-26,29-30H,17-18H2,1H3,(H,34,36)/t22-,23-,24-,25+,26-,29-,30+/m0/s1
• InChIKey: NQTFRVMLHXMAGP-XTLUHILBSA-N
• XLogP: 5.09
• TPSA: 84.94 Ų
• 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'}

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-(2-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-(2-methoxyphenoxy)phenyl]-3-phenylpropanamide (CID 124715063) 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-(2-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-(2-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-(2-methoxyphenoxy)phenyl]-3-phenylpropanamide is COc1ccccc1Oc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)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-(2-methoxyphenoxy)phenyl]-3-phenylpropanamide?

The InChIKey is NQTFRVMLHXMAGP-XTLUHILBSA-N. The full InChI is InChI=1S/C33H30N2O5/c1-39-27-9-5-6-10-28(27)40-21-13-11-20(12-14-21)34-31(36)26(17-19-7-3-2-4-8-19)35-32(37)29-22-15-16-23(25-18-24(22)25)30(29)33(35)38/h2-16,22-26,29-30H,17-18H2,1H3,(H,34,36)/t22-,23-,24-,25+,26-,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-(2-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-(2-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-(2-methoxyphenoxy)phenyl]-3-phenylpropanamide is sourced from PubChem (CID 124715063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).