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

C36H35N3O6S2 — CID 18862418

About ethyl 4-[(1S,8R,9S)-8-(4-tert-butylphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-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)-8-(4-tert-butylphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 18862418) has the molecular formula C36H35N3O6S2 and a molecular weight of 669.83 g/mol. Its IUPAC name is ethyl 4-[(1S,8R,9S)-8-(4-tert-butylphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-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)-8-(4-tert-butylphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 18862418
• Molecular Formula: C36H35N3O6S2
• Molecular Weight: 669.83 g/mol
• Exact Mass: 669.20
• IUPAC Name: ethyl 4-[(1S,8R,9S)-8-(4-tert-butylphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-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)Nc5ccc(C)cc5)c4S[C@@H]3C2=O)cc1
• InChI: InChI=1S/C36H35N3O6S2/c1-6-45-34(43)22-11-17-25(18-12-22)39-31(41)28-27(21-9-13-23(14-10-21)36(3,4)5)30-33(46-29(28)32(39)42)38(35(44)47-30)19-26(40)37-24-15-7-20(2)8-16-24/h7-18,27-29H,6,19H2,1-5H3,(H,37,40)/t27-,28+,29-/m0/s1
• InChIKey: FBIMYKDPRWSVNN-NHKHRBQYSA-N
• XLogP: 6.13
• TPSA: 114.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.83
LogP ≤ 5	6.13
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)-8-(4-tert-butylphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-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)-8-(4-tert-butylphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 18862418) is ethyl 4-[(1S,8R,9S)-8-(4-tert-butylphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-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)-8-(4-tert-butylphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-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)-8-(4-tert-butylphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-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)Nc5ccc(C)cc5)c4S[C@@H]3C2=O)cc1.

What is the InChIKey of ethyl 4-[(1S,8R,9S)-8-(4-tert-butylphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-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 FBIMYKDPRWSVNN-NHKHRBQYSA-N. The full InChI is InChI=1S/C36H35N3O6S2/c1-6-45-34(43)22-11-17-25(18-12-22)39-31(41)28-27(21-9-13-23(14-10-21)36(3,4)5)30-33(46-29(28)32(39)42)38(35(44)47-30)19-26(40)37-24-15-7-20(2)8-16-24/h7-18,27-29H,6,19H2,1-5H3,(H,37,40)/t27-,28+,29-/m0/s1.

What are the key properties of ethyl 4-[(1S,8R,9S)-8-(4-tert-butylphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-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)-8-(4-tert-butylphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-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 669.83 g/mol, XLogP of 6.13, 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)-8-(4-tert-butylphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-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 18862418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).