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

C37H38N2O4 — CID 124714248

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

(2S)-2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-phenylpropanamide (PubChem CID 124714248) has the molecular formula C37H38N2O4 and a molecular weight of 574.72 g/mol. Its IUPAC name is (2S)-2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-phenylpropanamide
• PubChem CID: 124714248
• Molecular Formula: C37H38N2O4
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.28
• IUPAC Name: (2S)-2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-phenylpropanamide
• SMILES: CCC(C)(C)c1ccc(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/C37H38N2O4/c1-4-37(2,3)23-10-14-25(15-11-23)43-26-16-12-24(13-17-26)38-34(40)31(20-22-8-6-5-7-9-22)39-35(41)32-27-18-19-28(30-21-29(27)30)33(32)36(39)42/h5-19,27-33H,4,20-21H2,1-3H3,(H,38,40)/t27-,28-,29-,30+,31-,32+,33+/m0/s1
• InChIKey: JOXFXLOIRRDXNE-LDMBXAKTSA-N
• XLogP: 6.77
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (2S)-2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-phenylpropanamide (CID 124714248) is (2S)-2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-phenylpropanamide is CCC(C)(C)c1ccc(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,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-phenylpropanamide?

The InChIKey is JOXFXLOIRRDXNE-LDMBXAKTSA-N. The full InChI is InChI=1S/C37H38N2O4/c1-4-37(2,3)23-10-14-25(15-11-23)43-26-16-12-24(13-17-26)38-34(40)31(20-22-8-6-5-7-9-22)39-35(41)32-27-18-19-28(30-21-29(27)30)33(32)36(39)42/h5-19,27-33H,4,20-21H2,1-3H3,(H,38,40)/t27-,28-,29-,30+,31-,32+,33+/m0/s1.

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

(2S)-2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-phenylpropanamide has a molecular weight of 574.72 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 124714248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).