(8R)-8-(4-tert-butylphenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide

C27H27N5O7S3 — CID 43846548

About (8R)-8-(4-tert-butylphenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide

(8R)-8-(4-tert-butylphenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide (PubChem CID 43846548) has the molecular formula C27H27N5O7S3 and a molecular weight of 629.74 g/mol. Its IUPAC name is (8R)-8-(4-tert-butylphenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide.

Molecular Properties

• Compound Name: (8R)-8-(4-tert-butylphenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
• PubChem CID: 43846548
• Molecular Formula: C27H27N5O7S3
• Molecular Weight: 629.74 g/mol
• Exact Mass: 629.11
• IUPAC Name: (8R)-8-(4-tert-butylphenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
• SMILES: CC(C)(C)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3SC3C(=O)N(C(N)=O)C(=O)C32)cc1
• InChI: InChI=1S/C27H27N5O7S3/c1-27(2,3)14-6-4-13(5-7-14)18-19-20(23(35)32(22(19)34)25(28)36)40-24-21(18)41-26(37)31(24)12-17(33)30-15-8-10-16(11-9-15)42(29,38)39/h4-11,18-20H,12H2,1-3H3,(H2,28,36)(H,30,33)(H2,29,38,39)/t18-,19?,20?/m0/s1
• InChIKey: IDCKPRDSENSKGA-HDYDNRTBSA-N
• XLogP: 2.16
• TPSA: 191.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 (8R)-8-(4-tert-butylphenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

The IUPAC name of (8R)-8-(4-tert-butylphenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide (CID 43846548) is (8R)-8-(4-tert-butylphenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide.

What is the SMILES notation for (8R)-8-(4-tert-butylphenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

The canonical SMILES for (8R)-8-(4-tert-butylphenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide is CC(C)(C)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3SC3C(=O)N(C(N)=O)C(=O)C32)cc1.

What is the InChIKey of (8R)-8-(4-tert-butylphenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

The InChIKey is IDCKPRDSENSKGA-HDYDNRTBSA-N. The full InChI is InChI=1S/C27H27N5O7S3/c1-27(2,3)14-6-4-13(5-7-14)18-19-20(23(35)32(22(19)34)25(28)36)40-24-21(18)41-26(37)31(24)12-17(33)30-15-8-10-16(11-9-15)42(29,38)39/h4-11,18-20H,12H2,1-3H3,(H2,28,36)(H,30,33)(H2,29,38,39)/t18-,19?,20?/m0/s1.

What are the key properties of (8R)-8-(4-tert-butylphenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide?

(8R)-8-(4-tert-butylphenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide has a molecular weight of 629.74 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-8-(4-tert-butylphenyl)-5,10,12-trioxo-4-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide is sourced from PubChem (CID 43846548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).