ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

C35H33N3O6S2 — CID 18862394

About ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 18862394) has the molecular formula C35H33N3O6S2 and a molecular weight of 655.80 g/mol. Its IUPAC name is ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 18862394
• Molecular Formula: C35H33N3O6S2
• Molecular Weight: 655.80 g/mol
• Exact Mass: 655.18
• IUPAC Name: ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• SMILES: CCOC(=O)c1ccc(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/C35H33N3O6S2/c1-5-44-33(42)21-13-17-24(18-14-21)38-30(40)27-26(20-11-15-22(16-12-20)35(2,3)4)29-32(45-28(27)31(38)41)37(34(43)46-29)19-25(39)36-23-9-7-6-8-10-23/h6-18,26-28H,5,19H2,1-4H3,(H,36,39)/t26-,27+,28-/m0/s1
• InChIKey: INVLGVDSEWNLIC-IARZGTGTSA-N
• XLogP: 5.82
• TPSA: 114.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.80
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The IUPAC name of ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 18862394) is ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

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

The canonical SMILES for ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is CCOC(=O)c1ccc(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 ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The InChIKey is INVLGVDSEWNLIC-IARZGTGTSA-N. The full InChI is InChI=1S/C35H33N3O6S2/c1-5-44-33(42)21-13-17-24(18-14-21)38-30(40)27-26(20-11-15-22(16-12-20)35(2,3)4)29-32(45-28(27)31(38)41)37(34(43)46-29)19-25(39)36-23-9-7-6-8-10-23/h6-18,26-28H,5,19H2,1-4H3,(H,36,39)/t26-,27+,28-/m0/s1.

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

ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate has a molecular weight of 655.80 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is sourced from PubChem (CID 18862394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).