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

C34H32N2O4 — CID 98106815

About (2S)-N-[4-(2,6-dimethylphenoxy)phenyl]-2-[(1R,2S,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-[4-(2,6-dimethylphenoxy)phenyl]-2-[(1R,2S,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 98106815) has the molecular formula C34H32N2O4 and a molecular weight of 532.64 g/mol. Its IUPAC name is (2S)-N-[4-(2,6-dimethylphenoxy)phenyl]-2-[(1R,2S,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-[4-(2,6-dimethylphenoxy)phenyl]-2-[(1R,2S,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: 98106815
• Molecular Formula: C34H32N2O4
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.24
• IUPAC Name: (2S)-N-[4-(2,6-dimethylphenoxy)phenyl]-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide
• SMILES: Cc1cccc(C)c1Oc1ccc(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/C34H32N2O4/c1-19-7-6-8-20(2)31(19)40-23-13-11-22(12-14-23)35-32(37)28(17-21-9-4-3-5-10-21)36-33(38)29-24-15-16-25(27-18-26(24)27)30(29)34(36)39/h3-16,24-30H,17-18H2,1-2H3,(H,35,37)/t24-,25-,26-,27-,28+,29+,30+/m1/s1
• InChIKey: MKBREBFERLCIKC-NZSNKUITSA-N
• XLogP: 5.70
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	5.70
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)-N-[4-(2,6-dimethylphenoxy)phenyl]-2-[(1R,2S,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-[4-(2,6-dimethylphenoxy)phenyl]-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide (CID 98106815) is (2S)-N-[4-(2,6-dimethylphenoxy)phenyl]-2-[(1R,2S,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-[4-(2,6-dimethylphenoxy)phenyl]-2-[(1R,2S,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-[4-(2,6-dimethylphenoxy)phenyl]-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanamide is Cc1cccc(C)c1Oc1ccc(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)-N-[4-(2,6-dimethylphenoxy)phenyl]-2-[(1R,2S,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 MKBREBFERLCIKC-NZSNKUITSA-N. The full InChI is InChI=1S/C34H32N2O4/c1-19-7-6-8-20(2)31(19)40-23-13-11-22(12-14-23)35-32(37)28(17-21-9-4-3-5-10-21)36-33(38)29-24-15-16-25(27-18-26(24)27)30(29)34(36)39/h3-16,24-30H,17-18H2,1-2H3,(H,35,37)/t24-,25-,26-,27-,28+,29+,30+/m1/s1.

What are the key properties of (2S)-N-[4-(2,6-dimethylphenoxy)phenyl]-2-[(1R,2S,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-[4-(2,6-dimethylphenoxy)phenyl]-2-[(1R,2S,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 532.64 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(2,6-dimethylphenoxy)phenyl]-2-[(1R,2S,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 98106815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).