2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide

C33H31N3O5S2 — CID 19248831

About 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide

2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide (PubChem CID 19248831) has the molecular formula C33H31N3O5S2 and a molecular weight of 613.76 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
• PubChem CID: 19248831
• Molecular Formula: C33H31N3O5S2
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.17
• IUPAC Name: 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
• SMILES: COc1ccc(N2C(=O)[C@H]3[C@H](c4ccc(C(C)(C)C)cc4)c4sc(=O)n(CC(=O)Nc5ccccc5)c4S[C@H]3C2=O)cc1
• InChI: InChI=1S/C33H31N3O5S2/c1-33(2,3)20-12-10-19(11-13-20)25-26-27(30(39)36(29(26)38)22-14-16-23(41-4)17-15-22)42-31-28(25)43-32(40)35(31)18-24(37)34-21-8-6-5-7-9-21/h5-17,25-27H,18H2,1-4H3,(H,34,37)/t25-,26-,27+/m0/s1
• InChIKey: GEVDBVRSSSGRLL-GMQQYTKMSA-N
• XLogP: 5.65
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?

The IUPAC name of 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide (CID 19248831) is 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?

The canonical SMILES for 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide is COc1ccc(N2C(=O)[C@H]3[C@H](c4ccc(C(C)(C)C)cc4)c4sc(=O)n(CC(=O)Nc5ccccc5)c4S[C@H]3C2=O)cc1.

What is the InChIKey of 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?

The InChIKey is GEVDBVRSSSGRLL-GMQQYTKMSA-N. The full InChI is InChI=1S/C33H31N3O5S2/c1-33(2,3)20-12-10-19(11-13-20)25-26-27(30(39)36(29(26)38)22-14-16-23(41-4)17-15-22)42-31-28(25)43-32(40)35(31)18-24(37)34-21-8-6-5-7-9-21/h5-17,25-27H,18H2,1-4H3,(H,34,37)/t25-,26-,27+/m0/s1.

What are the key properties of 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?

2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide has a molecular weight of 613.76 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide is sourced from PubChem (CID 19248831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).